ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1206397 | mp-1206397 | CrCoAs | # generated using pymatgen
data_CrCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07577295
_cell_length_b 6.07577295
_cell_length_c 3.64664400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001038
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoAs
_chemical_formula_sum 'Cr3 Co3 As3'
_cell_volume 116.58079876
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.58657700 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.58657700 0.00000000 1
Cr Cr2 1 0.41342300 0.41342300 0.00000000 1
Co Co3 1 0.24749600 0.00000000 0.50000000 1
Co Co4 1 0.00000000 0.24749600 0.50000000 1
Co Co5 1 0.75250400 0.75250400 0.50000000 1
As As6 1 0.33333300 0.66666700 0.50000000 1
As As7 1 0.66666700 0.33333300 0.50000000 1
As As8 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_CrCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07577295
_cell_length_b 6.07577295
_cell_length_c 3.64664400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCoAs
_chemical_formula_sum 'Cr3 Co3 As3'
_cell_volume 116.58081083
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.58657700 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.58657700 0.00000000 1.0
Cr Cr2 1 0.41342300 0.41342300 0.00000000 1.0
Co Co3 1 0.24749600 0.00000000 0.50000000 1.0
Co Co4 1 0.00000000 0.24749600 0.50000000 1.0
Co Co5 1 0.75250400 0.75250400 0.50000000 1.0
As As6 1 0.33333333 0.66666667 0.50000000 1.0
As As7 1 0.66666667 0.33333333 0.50000000 1.0
As As8 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
3.646644000000001,
2.17533805007411,
1.2559325342494478
],
[
1.8833974258816234e-32,
6.660143271262861e-18,
3.5639086696921503
],
[
3.6466440000000016,
3.086435121892883,
-1.7819537756914812
],
[
1.8233220000000017,
3.9595053589978506,
2.2860224413079258... | [
[
3.646644,
0,
2.2329254511149505e-16
],
[
2.01450600670464e-15,
5.261773171966993,
-3.037885521749884
],
[
0,
0,
6.07577295
]
] | [
24,
24,
24,
27,
27,
27,
33,
33,
33
] | [
1,
1,
1
] | -0.169325 | 0 | 0.030885 | 189 | 189 | [
"As",
"Co",
"Cr"
] |
mp-865127 | mp-865127 | NaTl2Cd | # generated using pymatgen
data_NaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38160162
_cell_length_b 5.38160162
_cell_length_c 5.38160162
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Cd
_chemical_formula_sum 'Na1 Tl2 Cd1'
_cell_volume 110.20965394
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_NaTl2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61073400
_cell_length_b 7.61073400
_cell_length_c 7.61073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTl2Cd
_chemical_formula_sum 'Na4 Tl8 Cd4'
_cell_volume 440.83861545
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
0,
0,
0
],
[
1.553534571989163,
1.0985148306612775,
2.6908008100000003
],
[
4.660603715967489,
3.295544491983833,
8.072402429999999
],
[
3.107069143978326,
2.197029661322555,
5.38160162
]
] | [
[
4.660603715967489,
0,
2.6908008099999994
],
[
1.553534571989163,
4.39405932264511,
2.69080081
],
[
0,
0,
5.38160162
]
] | [
11,
81,
81,
48
] | [
1,
1,
1
] | -0.082038 | 0 | 0 | 225 | 225 | [
"Na",
"Tl",
"Cd"
] |
mp-10848 | mp-10848 | AsPdS | # generated using pymatgen
data_AsPdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03348600
_cell_length_b 6.03348600
_cell_length_c 6.03348600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdS
_chemical_formula_sum 'As4 Pd4 S4'
_cell_volume 219.63670917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.61263900 0.61263900 0.61263900 1
As As1 1 0.88736100 0.38736100 0.11263900 1
As As2 1 0.11263900 0.88736100 0.38736100 1
As As3 1 0.38736100 0.11263900 0.88736100 1
Pd Pd4 1 0.00039400 0.49960600 0.50039400 1
Pd Pd5 1 0.49960600 0.50039400 0.00039400 1
Pd Pd6 1 0.50039400 0.00039400 0.49960600 1
Pd Pd7 1 0.99960600 0.99960600 0.99960600 1
S S8 1 0.60685700 0.89314300 0.10685700 1
S S9 1 0.89314300 0.10685700 0.60685700 1
S S10 1 0.10685700 0.60685700 0.89314300 1
S S11 1 0.39314300 0.39314300 0.39314300 1
| # generated using pymatgen
data_AsPdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03348600
_cell_length_b 6.03348600
_cell_length_c 6.03348600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdS
_chemical_formula_sum 'As4 Pd4 S4'
_cell_volume 219.63670917
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.61263900 0.61263900 0.61263900 1.0
As As1 1 0.88736100 0.38736100 0.11263900 1.0
As As2 1 0.11263900 0.88736100 0.38736100 1.0
As As3 1 0.38736100 0.11263900 0.88736100 1.0
Pd Pd4 1 0.00039400 0.49960600 0.50039400 1.0
Pd Pd5 1 0.49960600 0.50039400 0.00039400 1.0
Pd Pd6 1 0.50039400 0.00039400 0.49960600 1.0
Pd Pd7 1 0.99960600 0.99960600 0.99960600 1.0
S S8 1 0.60685700 0.89314300 0.10685700 1.0
S S9 1 0.89314300 0.10685700 0.60685700 1.0
S S10 1 0.10685700 0.60685700 0.89314300 1.0
S S11 1 0.39314300 0.39314300 0.39314300 1.0
| [
[
3.6963488295539997,
3.696348829554,
3.6963488295540006
],
[
5.353880170446,
2.3371371704460002,
0.6796058295540005
],
[
0.6796058295539997,
5.353880170446,
2.3371371704460002
],
[
2.3371371704460002,
0.6796058295540001,
5.353880170446
],
[
0.0023... | [
[
6.033486,
0,
3.6944446588001835e-16
],
[
-3.6944446588001835e-16,
6.033486,
3.6944446588001835e-16
],
[
0,
0,
6.033486
]
] | [
33,
33,
33,
33,
46,
46,
46,
46,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.524221 | 0 | 0 | 198 | 198 | [
"As",
"Pd",
"S"
] |
mp-867737 | mp-867737 | LaMgI5 | # generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19752521
_cell_length_b 8.19752521
_cell_length_c 12.09335191
_cell_angle_alpha 68.56101049
_cell_angle_beta 68.56101049
_cell_angle_gamma 84.50502619
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgI5
_chemical_formula_sum 'La2 Mg2 I10'
_cell_volume 703.42401186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.49585200 0.99465000 0.49364700 1
La La1 1 0.99465000 0.49585200 0.99364700 1
Mg Mg2 1 0.35080200 0.64801600 0.24352700 1
Mg Mg3 1 0.64801600 0.35080200 0.74352700 1
I I4 1 0.29703500 0.92125300 0.33378600 1
I I5 1 0.64965600 0.71644900 0.03100100 1
I I6 1 0.92125300 0.29703500 0.83378600 1
I I7 1 0.82135400 0.16516400 0.24122400 1
I I8 1 0.29565600 0.35201600 0.45691500 1
I I9 1 0.71644900 0.64965600 0.53100100 1
I I10 1 0.16516400 0.82135400 0.74122400 1
I I11 1 0.07793200 0.68616700 0.15470200 1
I I12 1 0.35201600 0.29565600 0.95691500 1
I I13 1 0.68616700 0.07793200 0.65470200 1
| # generated using pymatgen
data_LaMgI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13543000
_cell_length_b 11.02402000
_cell_length_c 12.09335191
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.59110879
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMgI5
_chemical_formula_sum 'La4 Mg4 I20'
_cell_volume 1406.84802382
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.24525100 0.74939900 0.50635300 1.0
La La1 1 0.24525100 0.25060100 0.00635300 1.0
La La2 1 0.74525100 0.24939900 0.50635300 1.0
La La3 1 0.74525100 0.75060100 0.00635300 1.0
Mg Mg4 1 0.49940900 0.14860700 0.75647300 1.0
Mg Mg5 1 0.99940900 0.35139300 0.25647300 1.0
Mg Mg6 1 0.99940900 0.64860700 0.75647300 1.0
Mg Mg7 1 0.49940900 0.85139300 0.25647300 1.0
I I8 1 0.10914400 0.81210900 0.66621400 1.0
I I9 1 0.68305250 0.03339650 0.96899900 1.0
I I10 1 0.10914400 0.18789100 0.16621400 1.0
I I11 1 0.49325900 0.67190500 0.75877600 1.0
I I12 1 0.32383600 0.02818000 0.54308500 1.0
I I13 1 0.18305250 0.46660350 0.46899900 1.0
I I14 1 0.99325900 0.82809500 0.25877600 1.0
I I15 1 0.38204950 0.30411750 0.84529800 1.0
I I16 1 0.82383600 0.47182000 0.04308500 1.0
I I17 1 0.38204950 0.69588250 0.34529800 1.0
I I18 1 0.60914400 0.31210900 0.66621400 1.0
I I19 1 0.18305250 0.53339650 0.96899900 1.0
I I20 1 0.60914400 0.68789100 0.16621400 1.0
I I21 1 0.99325900 0.17190500 0.75877600 1.0
I I22 1 0.82383600 0.52818000 0.54308500 1.0
I I23 1 0.68305250 0.96660350 0.46899900 1.0
I I24 1 0.49325900 0.32809500 0.25877600 1.0
I I25 1 0.88204950 0.80411750 0.84529800 1.0
I I26 1 0.32383600 0.97182000 0.04308500 1.0
I I27 1 0.88204950 0.19588250 0.34529800 1.0
| [
[
3.0184425735712974,
3.884626786943434,
3.4331971492223974
],
[
6.912991776088687,
3.875501725339525,
-3.7522774557708427
],
[
2.5572129425073302,
0.8233584079661923,
7.818642128756245
],
[
3.550620992642245,
6.875460622192652,
-0.943057245137286
],
[... | [
[
7.803860304648578,
0,
-2.5098175061377987
],
[
-1.663303060973473,
7.591565394268616,
-2.6078683556661786
],
[
0,
0,
11.873434620660465
]
] | [
57,
57,
12,
12,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.534417 | 2.6792 | 0.074923 | 9 | 9 | [
"I",
"La",
"Mg"
] |
mp-861985 | mp-861985 | Er2IrRh | # generated using pymatgen
data_Er2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80759214
_cell_length_b 4.80759214
_cell_length_c 4.80759214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2IrRh
_chemical_formula_sum 'Er2 Ir1 Rh1'
_cell_volume 78.57200765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.25000000 0.25000000 0.25000000 1
Er Er1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Er2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79896201
_cell_length_b 6.79896201
_cell_length_c 6.79896201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2IrRh
_chemical_formula_sum 'Er8 Ir4 Rh4'
_cell_volume 314.28803155
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.75000000 0.25000000 0.75000000 1.0
Er Er1 1 0.75000000 0.25000000 0.25000000 1.0
Er Er2 1 0.75000000 0.75000000 0.25000000 1.0
Er Er3 1 0.75000000 0.75000000 0.75000000 1.0
Er Er4 1 0.25000000 0.25000000 0.25000000 1.0
Er Er5 1 0.25000000 0.25000000 0.75000000 1.0
Er Er6 1 0.25000000 0.75000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
4.163496924274394,
2.944036908603757,
7.21138821
],
[
1.3878323080914645,
0.9813456362012524,
2.403796069999999
],
[
2.7756646161829295,
1.9626912724025043,
4.80759214
],
[
0,
0,
0
]
] | [
[
4.163496924274393,
0,
2.4037960700000003
],
[
1.3878323080914645,
3.9253825448050095,
2.4037960700000003
],
[
0,
0,
4.80759214
]
] | [
68,
68,
77,
45
] | [
1,
1,
1
] | -0.942778 | 0 | 0 | 225 | 225 | [
"Er",
"Ir",
"Rh"
] |
mp-570988 | mp-570988 | La2PBr2 | # generated using pymatgen
data_La2PBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26650859
_cell_length_b 4.26650859
_cell_length_c 10.21738900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000922
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PBr2
_chemical_formula_sum 'La2 P1 Br2'
_cell_volume 161.07041190
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333300 0.66666700 0.83937600 1
La La1 1 0.66666700 0.33333300 0.16062400 1
P P2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.66666700 0.33333300 0.65588500 1
Br Br4 1 0.33333300 0.66666700 0.34411500 1
| # generated using pymatgen
data_La2PBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26650859
_cell_length_b 4.26650859
_cell_length_c 10.21738900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2PBr2
_chemical_formula_sum 'La2 P1 Br2'
_cell_volume 161.07042652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.33333333 0.66666667 0.83937600 1.0
La La1 1 0.66666667 0.33333333 0.16062400 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
Br Br3 1 0.66666667 0.33333333 0.65588500 1.0
Br Br4 1 0.33333333 0.66666667 0.34411500 1.0
| [
[
2.133253997709139,
1.2316349986818231,
1.641157890736001
],
[
2.1218182783302906e-16,
2.4632699973636463,
8.576231109264
],
[
0,
0,
0
],
[
2.1218182783302906e-16,
2.4632699973636463,
3.5159568157350005
],
[
2.133253997709139,
1.23163499868182... | [
[
4.266507995418278,
0,
1.2086033502584182e-15
],
[
-2.1332539977091387,
3.694904996045469,
2.6124830441390935e-16
],
[
0,
0,
10.217389
]
] | [
57,
57,
15,
35,
35
] | [
1,
1,
1
] | -2.061749 | 0 | 0 | 164 | 164 | [
"Br",
"La",
"P"
] |
mp-861588 | mp-861588 | Pr2CuRu | # generated using pymatgen
data_Pr2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06698153
_cell_length_b 5.06698153
_cell_length_c 5.06698153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuRu
_chemical_formula_sum 'Pr2 Cu1 Ru1'
_cell_volume 91.98837899
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.75000000 0.75000000 1
Pr Pr1 1 0.25000000 0.25000000 0.25000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pr2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16579400
_cell_length_b 7.16579400
_cell_length_c 7.16579400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuRu
_chemical_formula_sum 'Pr8 Cu4 Ru4'
_cell_volume 367.95351595
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.75000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.25000000 0.75000000 1.0
Pr Pr2 1 0.75000000 0.75000000 0.75000000 1.0
Pr Pr3 1 0.75000000 0.75000000 0.25000000 1.0
Pr Pr4 1 0.25000000 0.25000000 0.75000000 1.0
Pr Pr5 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr6 1 0.25000000 0.75000000 0.25000000 1.0
Pr Pr7 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
1.4627115751621804,
1.034293273717234,
2.533490765
],
[
4.388134725486541,
3.102879821151703,
7.600472294999998
],
[
0,
0,
0
],
[
2.9254231503243604,
2.0685865474344687,
5.066981529999998
]
] | [
[
4.388134725486543,
0,
2.5334907649999994
],
[
1.4627115751621795,
4.137173094868937,
2.533490765
],
[
0,
0,
5.066981529999999
]
] | [
59,
59,
29,
44
] | [
1,
1,
1
] | -0.135083 | 0 | 0.041333 | 225 | 225 | [
"Pr",
"Cu",
"Ru"
] |
mp-676049 | mp-676049 | KBF4 | # generated using pymatgen
data_KBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09193400
_cell_length_b 5.13465105
_cell_length_c 5.29811546
_cell_angle_alpha 96.95942348
_cell_angle_beta 115.98800523
_cell_angle_gamma 114.14693203
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBF4
_chemical_formula_sum 'K1 B1 F4'
_cell_volume 105.72426854
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.98377300 0.54518200 0.41278000 1
B B1 1 0.46896100 0.82101100 0.15007800 1
F F2 1 0.30401400 0.49705800 0.05737000 1
F F3 1 0.75826200 0.95551400 0.45233600 1
F F4 1 0.58154600 0.92063700 0.95750600 1
F F5 1 0.23944400 0.91459900 0.13792900 1
| # generated using pymatgen
data_KBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09193400
_cell_length_b 5.13465105
_cell_length_c 5.29811546
_cell_angle_alpha 96.95942348
_cell_angle_beta 115.98800523
_cell_angle_gamma 114.14693203
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBF4
_chemical_formula_sum 'K1 B1 F4'
_cell_volume 105.72426865
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.98377300 0.54518200 0.41278000 1.0
B B1 1 0.46896100 0.82101100 0.15007800 1.0
F F2 1 0.30401400 0.49705800 0.05737000 1.0
F F3 1 0.75826200 0.95551400 0.45233600 1.0
F F4 1 0.58154600 0.92063700 0.95750600 1.0
F F5 1 0.23944400 0.91459900 0.13792900 1.0
| [
[
3.0634971500109565,
2.376881303714473,
-0.34722047187753835
],
[
-0.02102934423776427,
3.5794389690854125,
-0.7620043176448599
],
[
0.07924345503187204,
2.1670705692075463,
-0.6836060153710375
],
[
0.9480285343860665,
4.165844363969153,
0.110224761453338... | [
[
4.577067161161151,
0,
-2.2311987949477303
],
[
-2.64003203026885,
4.359794167295459,
-0.622147171686198
],
[
0,
0,
5.29811546
]
] | [
19,
5,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.231919 | 7.4561 | 0.073872 | 1 | 1 | [
"B",
"F",
"K"
] |
mp-1206826 | mp-1206826 | La4SiI5 | # generated using pymatgen
data_La4SiI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25712596
_cell_length_b 10.25712596
_cell_length_c 9.23978588
_cell_angle_alpha 77.77987887
_cell_angle_beta 77.77987887
_cell_angle_gamma 25.00041902
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4SiI5
_chemical_formula_sum 'La4 Si1 I5'
_cell_volume 401.06389138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.85262100 0.85262100 0.07660000 1
La La1 1 0.14737900 0.14737900 0.92340000 1
La La2 1 0.50144400 0.50144400 0.21271700 1
La La3 1 0.49855600 0.49855600 0.78728300 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
I I5 1 0.67226000 0.67226000 0.16934600 1
I I6 1 0.32774000 0.32774000 0.83065400 1
I I7 1 0.66515500 0.66515500 0.66269200 1
I I8 1 0.33484500 0.33484500 0.33730800 1
I I9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_La4SiI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.02796600
_cell_length_b 4.44017000
_cell_length_c 9.23978588
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.52158542
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4SiI5
_chemical_formula_sum 'La8 Si2 I10'
_cell_volume 802.12778321
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.64737900 0.50000000 0.07660000 1.0
La La1 1 0.85262100 0.00000000 0.92340000 1.0
La La2 1 0.99855600 0.50000000 0.21271700 1.0
La La3 1 0.50144400 0.00000000 0.78728300 1.0
La La4 1 0.14737900 0.00000000 0.07660000 1.0
La La5 1 0.35262100 0.50000000 0.92340000 1.0
La La6 1 0.49855600 0.00000000 0.21271700 1.0
La La7 1 0.00144400 0.50000000 0.78728300 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.50000000 0.50000000 0.00000000 1.0
I I10 1 0.82774000 0.50000000 0.16934600 1.0
I I11 1 0.67226000 0.00000000 0.83065400 1.0
I I12 1 0.83484500 0.50000000 0.66269200 1.0
I I13 1 0.66515500 0.00000000 0.33730800 1.0
I I14 1 0.00000000 0.00000000 0.50000000 1.0
I I15 1 0.32774000 0.00000000 0.16934600 1.0
I I16 1 0.17226000 0.50000000 0.83065400 1.0
I I17 1 0.33484500 0.00000000 0.66269200 1.0
I I18 1 0.16515500 0.50000000 0.33730800 1.0
I I19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0.6056626469232494,
0.690932919366129,
2.7319203767495894
],
[
3.295663407753522,
8.32907908280266,
4.60839375512084
],
[
2.068966637164746,
1.9187098930653383,
9.332343910589069
],
[
1.8323594175120255,
7.101302109103452,
-1.99202977871864
],
[
... | [
[
4.334916728620192,
0,
-0.9610445320415107
],
[
-0.4335906739434212,
9.02001200216879,
-1.9557672960880597
],
[
0,
0,
10.25712596
]
] | [
57,
57,
57,
57,
14,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.51579 | 0 | 0 | 12 | 12 | [
"I",
"La",
"Si"
] |
mp-22602 | mp-22602 | CaIn2Au | # generated using pymatgen
data_CaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94514097
_cell_length_b 5.94514097
_cell_length_c 7.73819900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.31837731
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Au
_chemical_formula_sum 'Ca2 In4 Au2'
_cell_volume 195.68378406
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.92531000 0.07469000 0.75000000 1
Ca Ca1 1 0.07469000 0.92531000 0.25000000 1
In In2 1 0.63493400 0.36506600 0.94943200 1
In In3 1 0.63493400 0.36506600 0.55056800 1
In In4 1 0.36506600 0.63493400 0.05056800 1
In In5 1 0.36506600 0.63493400 0.44943200 1
Au Au6 1 0.21179500 0.78820500 0.75000000 1
Au Au7 1 0.78820500 0.21179500 0.25000000 1
| # generated using pymatgen
data_CaIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61547600
_cell_length_b 10.95792799
_cell_length_c 7.73819900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2Au
_chemical_formula_sum 'Ca4 In8 Au4'
_cell_volume 391.36756770
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.07469000 0.25000000 1.0
Ca Ca1 1 0.50000000 0.42531000 0.75000000 1.0
Ca Ca2 1 0.50000000 0.57469000 0.25000000 1.0
Ca Ca3 1 0.00000000 0.92531000 0.75000000 1.0
In In4 1 0.00000000 0.36506600 0.44943200 1.0
In In5 1 0.00000000 0.36506600 0.05056800 1.0
In In6 1 0.50000000 0.13493400 0.55056800 1.0
In In7 1 0.50000000 0.13493400 0.94943200 1.0
In In8 1 0.50000000 0.86506600 0.44943200 1.0
In In9 1 0.50000000 0.86506600 0.05056800 1.0
In In10 1 0.00000000 0.63493400 0.55056800 1.0
In In11 1 0.00000000 0.63493400 0.94943200 1.0
Au Au12 1 0.50000000 0.28820500 0.25000000 1.0
Au Au13 1 0.00000000 0.21179500 0.75000000 1.0
Au Au14 1 0.00000000 0.78820500 0.25000000 1.0
Au Au15 1 0.50000000 0.71179500 0.75000000 1.0
| [
[
-4.660770855329172e-16,
0.8184476418988819,
1.9345497500000002
],
[
2.30773799872693,
4.660516355282006,
5.803649250000001
],
[
-1.4386711416948262e-15,
4.000366941189675,
0.3913052470320003
],
[
-1.4386711416948262e-15,
4.000366941189675,
3.477794252968... | [
[
4.615475997453862,
0,
1.307457939736773e-15
],
[
-2.307737998726932,
5.478963997180887,
3.640348929695145e-16
],
[
0,
0,
7.738199
]
] | [
20,
20,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | -0.521354 | 0 | 0 | 63 | 63 | [
"Au",
"Ca",
"In"
] |
mp-861733 | mp-861733 | LiTePd2 | # generated using pymatgen
data_LiTePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56508845
_cell_length_b 4.56508845
_cell_length_c 4.56508845
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTePd2
_chemical_formula_sum 'Li1 Te1 Pd2'
_cell_volume 67.27172930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Te Te1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_LiTePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45601000
_cell_length_b 6.45601000
_cell_length_c 6.45601000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTePd2
_chemical_formula_sum 'Li4 Te4 Pd8'
_cell_volume 269.08691714
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.00000000 0.50000000 0.50000000 1.0
Te Te6 1 0.50000000 0.00000000 0.50000000 1.0
Te Te7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.635655045481951,
1.8636895555288262,
4.56508845
],
[
0,
0,
0
],
[
3.953482568222927,
2.79553433329324,
6.847632675
],
[
1.3178275227409757,
0.9318447777644133,
2.282544225000001
]
] | [
[
3.9534825682229275,
0,
2.2825442249999996
],
[
1.317827522740975,
3.7273791110576533,
2.2825442249999996
],
[
0,
0,
4.56508845
]
] | [
3,
52,
46,
46
] | [
1,
1,
1
] | -0.52218 | 0 | 0.076802 | 225 | 225 | [
"Li",
"Te",
"Pd"
] |
mp-1189555 | mp-1189555 | Ce5CuBi3 | # generated using pymatgen
data_Ce5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49483200
_cell_length_b 9.61615344
_cell_length_c 9.61604711
_cell_angle_alpha 120.00036652
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuBi3
_chemical_formula_sum 'Ce10 Cu2 Bi6'
_cell_volume 520.10965535
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000100 0.33346300 0.66691900 1
Ce Ce1 1 0.50000100 0.66654400 0.33308100 1
Ce Ce2 1 0.00000100 0.66653700 0.33308100 1
Ce Ce3 1 0.00000100 0.33345600 0.66691900 1
Ce Ce4 1 0.74999800 0.25738100 0.00000000 1
Ce Ce5 1 0.75000600 0.74261600 0.74284600 1
Ce Ce6 1 0.75000600 0.99977000 0.25715400 1
Ce Ce7 1 0.24999800 0.74261900 0.00000000 1
Ce Ce8 1 0.25000600 0.25738400 0.25715400 1
Ce Ce9 1 0.25000600 0.00023000 0.74284600 1
Cu Cu10 1 0.49995700 0.99999900 0.00000000 1
Cu Cu11 1 0.99995700 0.00000100 0.00000000 1
Bi Bi12 1 0.75001400 0.61526700 0.00000000 1
Bi Bi13 1 0.75000900 0.38457100 0.38461400 1
Bi Bi14 1 0.75000900 0.99995800 0.61538600 1
Bi Bi15 1 0.25001400 0.38473300 0.00000000 1
Bi Bi16 1 0.25000900 0.61542900 0.61538600 1
Bi Bi17 1 0.25000900 0.00004200 0.38461400 1
| # generated using pymatgen
data_Ce5CuBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.61604706
_cell_length_b 9.61604706
_cell_length_c 6.49483200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuBi3
_chemical_formula_sum 'Ce10 Cu2 Bi6'
_cell_volume 520.10581963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666667 0.33333333 0.50000000 1.0
Ce Ce1 1 0.33333333 0.66666667 0.50000000 1.0
Ce Ce2 1 0.33333333 0.66666667 0.00000000 1.0
Ce Ce3 1 0.66666667 0.33333333 0.00000000 1.0
Ce Ce4 1 0.25738100 0.25738100 0.75000000 1.0
Ce Ce5 1 0.00000000 0.74261900 0.75000000 1.0
Ce Ce6 1 0.74261900 0.00000000 0.75000000 1.0
Ce Ce7 1 0.74261900 0.74261900 0.25000000 1.0
Ce Ce8 1 0.00000000 0.25738100 0.25000000 1.0
Ce Ce9 1 0.25738100 0.00000000 0.25000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.61526700 0.61526700 0.75000000 1.0
Bi Bi13 1 0.00000000 0.38473300 0.75000000 1.0
Bi Bi14 1 0.38473300 0.00000000 0.75000000 1.0
Bi Bi15 1 0.38473300 0.38473300 0.25000000 1.0
Bi Bi16 1 0.00000000 0.61526700 0.25000000 1.0
Bi Bi17 1 0.61526700 0.00000000 0.25000000 1.0
| [
[
3.2474224948319996,
5.553908241734019,
-0.00003358497582118254
],
[
3.247422494832,
2.7738020825092833,
4.808043099202957
],
[
0.000006494831999830153,
2.7738020825092837,
4.808110412277037
],
[
0.000006494831999659921,
5.553908241734019,
0.0000337280982... | [
[
6.494832,
0,
3.976937609899901e-16
],
[
-5.099251896405463e-16,
8.327710324243302,
-4.808076612698786
],
[
0,
0,
9.616153440000001
]
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
29,
29,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.572914 | 0 | 0.002585 | 193 | 193 | [
"Bi",
"Ce",
"Cu"
] |
mp-541129 | mp-541129 | NdVO3 | # generated using pymatgen
data_NdVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49157200
_cell_length_b 5.74559400
_cell_length_c 7.84384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdVO3
_chemical_formula_sum 'Nd4 V4 O12'
_cell_volume 247.49165738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.98386600 0.05996100 0.25000000 1
Nd Nd1 1 0.48386600 0.44003900 0.75000000 1
Nd Nd2 1 0.51613400 0.55996100 0.25000000 1
Nd Nd3 1 0.01613400 0.94003900 0.75000000 1
V V4 1 0.50000000 0.00000000 0.00000000 1
V V5 1 0.00000000 0.50000000 0.00000000 1
V V6 1 0.00000000 0.50000000 0.50000000 1
V V7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.09747900 0.47160800 0.25000000 1
O O9 1 0.59747900 0.02839200 0.75000000 1
O O10 1 0.40252100 0.97160800 0.25000000 1
O O11 1 0.90252100 0.52839200 0.75000000 1
O O12 1 0.70310200 0.29750200 0.05079300 1
O O13 1 0.20310200 0.20249800 0.94920700 1
O O14 1 0.79689800 0.79750200 0.44920700 1
O O15 1 0.29689800 0.70249800 0.55079300 1
O O16 1 0.29689800 0.70249800 0.94920700 1
O O17 1 0.79689800 0.79750200 0.05079300 1
O O18 1 0.20310200 0.20249800 0.55079300 1
O O19 1 0.70310200 0.29750200 0.44920700 1
| # generated using pymatgen
data_NdVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49157200
_cell_length_b 5.74559400
_cell_length_c 7.84384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdVO3
_chemical_formula_sum 'Nd4 V4 O12'
_cell_volume 247.49165738
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.98386600 0.05996100 0.25000000 1.0
Nd Nd1 1 0.48386600 0.44003900 0.75000000 1.0
Nd Nd2 1 0.51613400 0.55996100 0.25000000 1.0
Nd Nd3 1 0.01613400 0.94003900 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
V V6 1 0.00000000 0.50000000 0.50000000 1.0
V V7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.09747900 0.47160800 0.25000000 1.0
O O9 1 0.59747900 0.02839200 0.75000000 1.0
O O10 1 0.40252100 0.97160800 0.25000000 1.0
O O11 1 0.90252100 0.52839200 0.75000000 1.0
O O12 1 0.70310200 0.29750200 0.05079300 1.0
O O13 1 0.20310200 0.20249800 0.94920700 1.0
O O14 1 0.79689800 0.79750200 0.44920700 1.0
O O15 1 0.29689800 0.70249800 0.55079300 1.0
O O16 1 0.29689800 0.70249800 0.94920700 1.0
O O17 1 0.79689800 0.79750200 0.05079300 1.0
O O18 1 0.20310200 0.20249800 0.55079300 1.0
O O19 1 0.70310200 0.29750200 0.44920700 1.0
| [
[
5.402970977352,
0.344511561834,
1.9609610000000004
],
[
2.6571849773519998,
2.528285438166,
5.8828830000000005
],
[
2.834387022648,
3.217308561834,
1.9609610000000004
],
[
0.08860102264799966,
5.401082438165999,
5.8828830000000005
],
[
2.745786,
... | [
[
5.491572,
0,
3.362618036043614e-16
],
[
-3.5181616506501187e-16,
5.745594,
3.5181616506501187e-16
],
[
0,
0,
7.843844
]
] | [
60,
60,
60,
60,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.221049 | 1.5604 | 0 | 62 | 62 | [
"Nd",
"O",
"V"
] |
mp-998603 | mp-998603 | RbPbBr3 | # generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86518432
_cell_length_b 7.86518432
_cell_length_c 11.34292300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.63254192
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbBr3
_chemical_formula_sum 'Rb2 Pb2 Br6'
_cell_volume 385.93183612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.74565900 0.25434100 0.75000000 1
Rb Rb1 1 0.25434100 0.74565900 0.25000000 1
Pb Pb2 1 0.00000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.63320600 0.36679400 0.44475900 1
Br Br5 1 0.36679400 0.63320600 0.94475900 1
Br Br6 1 0.63320600 0.36679400 0.05524100 1
Br Br7 1 0.36679400 0.63320600 0.55524100 1
Br Br8 1 0.07170100 0.92829900 0.75000000 1
Br Br9 1 0.92829900 0.07170100 0.25000000 1
| # generated using pymatgen
data_RbPbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51600800
_cell_length_b 15.06818401
_cell_length_c 11.34292300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPbBr3
_chemical_formula_sum 'Rb4 Pb4 Br12'
_cell_volume 771.86367288
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.25434100 0.25000000 1.0
Rb Rb1 1 0.50000000 0.24565900 0.75000000 1.0
Rb Rb2 1 0.50000000 0.75434100 0.25000000 1.0
Rb Rb3 1 0.00000000 0.74565900 0.75000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb5 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.50000000 0.50000000 0.50000000 1.0
Br Br8 1 0.00000000 0.36679400 0.94475900 1.0
Br Br9 1 0.50000000 0.13320600 0.44475900 1.0
Br Br10 1 0.00000000 0.36679400 0.55524100 1.0
Br Br11 1 0.50000000 0.13320600 0.05524100 1.0
Br Br12 1 0.50000000 0.42829900 0.25000000 1.0
Br Br13 1 0.00000000 0.07170100 0.75000000 1.0
Br Br14 1 0.50000000 0.86679400 0.94475900 1.0
Br Br15 1 0.00000000 0.63320600 0.44475900 1.0
Br Br16 1 0.50000000 0.86679400 0.55524100 1.0
Br Br17 1 0.00000000 0.63320600 0.05524100 1.0
Br Br18 1 0.00000000 0.92829900 0.25000000 1.0
Br Br19 1 0.50000000 0.57170100 0.75000000 1.0
| [
[
-2.860539343016367e-17,
3.8324569886178774,
2.8357307500000006
],
[
2.258004000794033,
3.7016350150659116,
8.507192250000001
],
[
0,
0,
5.6714615
],
[
0,
0,
0
],
[
-5.075284941368854e-16,
5.526919484798382,
6.298055909443001
],
[
... | [
[
4.516008001588065,
0,
1.279280949754335e-15
],
[
-2.2580040007940325,
7.534092003683789,
4.816036401095976e-16
],
[
0,
0,
11.342923
]
] | [
37,
37,
82,
82,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.612425 | 2.823 | 0 | 63 | 63 | [
"Br",
"Pb",
"Rb"
] |
mp-29982 | mp-29982 | Nb7(B2C)3 | # generated using pymatgen
data_Nb7(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.76258740
_cell_length_b 16.76258740
_cell_length_c 3.26336600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 169.22112723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb7(B2C)3
_chemical_formula_sum 'Nb7 B6 C3'
_cell_volume 171.48804231
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.70950400 0.29049600 0.00000000 1
Nb Nb1 1 0.29049600 0.70950400 0.00000000 1
Nb Nb2 1 0.56715200 0.43284800 0.50000000 1
Nb Nb3 1 0.43284800 0.56715200 0.50000000 1
Nb Nb4 1 0.13059100 0.86940900 0.00000000 1
Nb Nb5 1 0.86940900 0.13059100 0.00000000 1
Nb Nb6 1 0.00000000 0.00000000 0.00000000 1
B B7 1 0.65247600 0.34752400 0.50000000 1
B B8 1 0.34752400 0.65247600 0.50000000 1
B B9 1 0.76345100 0.23654900 0.50000000 1
B B10 1 0.23654900 0.76345100 0.50000000 1
B B11 1 0.18159500 0.81840500 0.50000000 1
B B12 1 0.81840500 0.18159500 0.50000000 1
C C13 1 0.06612200 0.93387800 0.00000000 1
C C14 1 0.50000000 0.50000000 0.50000000 1
C C15 1 0.93387800 0.06612200 0.00000000 1
| # generated using pymatgen
data_Nb7(B2C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14884400
_cell_length_b 33.37697001
_cell_length_c 3.26336600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb7(B2C)3
_chemical_formula_sum 'Nb14 B12 C6'
_cell_volume 342.97608472
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.79049600 0.00000000 1.0
Nb Nb1 1 0.00000000 0.70950400 0.00000000 1.0
Nb Nb2 1 0.50000000 0.93284800 0.50000000 1.0
Nb Nb3 1 0.00000000 0.56715200 0.50000000 1.0
Nb Nb4 1 0.00000000 0.86940900 0.00000000 1.0
Nb Nb5 1 0.50000000 0.63059100 0.00000000 1.0
Nb Nb6 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.29049600 0.00000000 1.0
Nb Nb8 1 0.50000000 0.20950400 0.00000000 1.0
Nb Nb9 1 0.00000000 0.43284800 0.50000000 1.0
Nb Nb10 1 0.50000000 0.06715200 0.50000000 1.0
Nb Nb11 1 0.50000000 0.36940900 0.00000000 1.0
Nb Nb12 1 0.00000000 0.13059100 0.00000000 1.0
Nb Nb13 1 0.50000000 0.50000000 0.00000000 1.0
B B14 1 0.50000000 0.84752400 0.50000000 1.0
B B15 1 0.00000000 0.65247600 0.50000000 1.0
B B16 1 0.50000000 0.73654900 0.50000000 1.0
B B17 1 0.00000000 0.76345100 0.50000000 1.0
B B18 1 0.00000000 0.81840500 0.50000000 1.0
B B19 1 0.50000000 0.68159500 0.50000000 1.0
B B20 1 0.00000000 0.34752400 0.50000000 1.0
B B21 1 0.50000000 0.15247600 0.50000000 1.0
B B22 1 0.00000000 0.23654900 0.50000000 1.0
B B23 1 0.50000000 0.26345100 0.50000000 1.0
B B24 1 0.50000000 0.31840500 0.50000000 1.0
B B25 1 0.00000000 0.18159500 0.50000000 1.0
C C26 1 0.00000000 0.93387800 0.00000000 1.0
C C27 1 0.50000000 0.00000000 0.50000000 1.0
C C28 1 0.50000000 0.56612200 0.00000000 1.0
C C29 1 0.50000000 0.43387800 0.00000000 1.0
C C30 1 0.00000000 0.50000000 0.50000000 1.0
C C31 1 0.00000000 0.06612200 0.00000000 1.0
| [
[
2.2242410472159153,
6.271488846409889e-32,
6.813819279197591
],
[
0.9106828534469651,
3.263366,
9.653013703488893
],
[
1.7779783601087538,
1.631683,
2.0835448288814047
],
[
1.3569455405541266,
1.631683,
14.383288153805081
],
[
0.40939284711146773... | [
[
3.134923900662879,
0,
-0.29575441731351665
],
[
1.2494020920742442e-15,
3.263366,
1.9982353631731507e-16
],
[
0,
0,
16.7625874
]
] | [
41,
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
6,
6,
6
] | [
1,
1,
1
] | -0.649636 | 0 | 0.011227 | 65 | 65 | [
"B",
"C",
"Nb"
] |
mp-755902 | mp-755902 | Lu(HO)3 | # generated using pymatgen
data_Lu(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22562577
_cell_length_b 6.22562577
_cell_length_c 3.46340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999751
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(HO)3
_chemical_formula_sum 'Lu2 H6 O6'
_cell_volume 116.25196971
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.25000000 1
Lu Lu1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.13826200 0.86117600 0.75000000 1
H H3 1 0.13882400 0.27708600 0.75000000 1
H H4 1 0.27708600 0.13826200 0.25000000 1
H H5 1 0.72291400 0.86173800 0.75000000 1
H H6 1 0.86117600 0.72291400 0.25000000 1
H H7 1 0.86173800 0.13882400 0.25000000 1
O O8 1 0.31404800 0.91509300 0.75000000 1
O O9 1 0.08490700 0.39895500 0.75000000 1
O O10 1 0.39895500 0.31404800 0.25000000 1
O O11 1 0.60104500 0.68595200 0.75000000 1
O O12 1 0.91509300 0.60104500 0.25000000 1
O O13 1 0.68595200 0.08490700 0.25000000 1
| # generated using pymatgen
data_Lu(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22562577
_cell_length_b 6.22562577
_cell_length_c 3.46340800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(HO)3
_chemical_formula_sum 'Lu2 H6 O6'
_cell_volume 116.25196696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.25000000 1.0
Lu Lu1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.13826200 0.86117600 0.75000000 1.0
H H3 1 0.13882400 0.27708600 0.75000000 1.0
H H4 1 0.27708600 0.13826200 0.25000000 1.0
H H5 1 0.72291400 0.86173800 0.75000000 1.0
H H6 1 0.86117600 0.72291400 0.25000000 1.0
H H7 1 0.86173800 0.13882400 0.25000000 1.0
O O8 1 0.31404800 0.91509300 0.75000000 1.0
O O9 1 0.08490700 0.39895500 0.75000000 1.0
O O10 1 0.39895500 0.31404800 0.25000000 1.0
O O11 1 0.60104500 0.68595200 0.75000000 1.0
O O12 1 0.91509300 0.60104500 0.25000000 1.0
O O13 1 0.68595200 0.08490700 0.25000000 1.0
| [
[
2.5975560000000013,
3.594366804369232,
-1.562065003929182e-7
],
[
0.8658520000000003,
1.797183402184616,
3.11281280689675
],
[
0.8658520000000014,
4.646103691895299,
1.818162676086034
],
[
0.8658520000000017,
4.643073640679216,
-1.8199124806229539
],
... | [
[
3.463408,
0,
2.120725760670668e-16
],
[
2.0641920359505188e-15,
5.391550206553847,
-3.1128131193097506
],
[
0,
0,
6.22562577
]
] | [
71,
71,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.248266 | 3.6187 | 0.053092 | 176 | 176 | [
"H",
"Lu",
"O"
] |
mp-13313 | mp-13313 | ScTlSe2 | # generated using pymatgen
data_ScTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07938354
_cell_length_b 8.07938354
_cell_length_c 8.07938350
_cell_angle_alpha 28.54123732
_cell_angle_beta 28.54123732
_cell_angle_gamma 28.54124099
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlSe2
_chemical_formula_sum 'Sc1 Tl1 Se2'
_cell_volume 106.41921223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.73134300 0.73134300 0.73134300 1
Se Se3 1 0.26865700 0.26865700 0.26865700 1
| # generated using pymatgen
data_ScTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98316975
_cell_length_b 3.98316975
_cell_length_c 23.23555512
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTlSe2
_chemical_formula_sum 'Sc3 Tl3 Se6'
_cell_volume 319.25765081
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.33333333 1.0
Sc Sc2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
Se Se6 1 0.66666667 0.33333333 0.06467633 1.0
Se Se7 1 0.00000000 0.00000000 0.26865700 1.0
Se Se8 1 0.33333333 0.66666667 0.39800967 1.0
Se Se9 1 0.66666667 0.33333333 0.60199033 1.0
Se Se10 1 0.00000000 0.00000000 0.73134300 1.0
Se Se11 1 0.33333333 0.66666667 0.93532367 1.0
| [
[
0,
0,
0
],
[
2.832758998058216,
1.7060647103802093,
5.021551228645687
],
[
4.14343692783378,
2.4954369669671865,
7.947900912260845
],
[
1.5220810682826524,
0.9166924537932317,
2.0952015450305286
]
] | [
[
3.8602579127205248,
0,
0.9818594786456869
],
[
1.8052600833959076,
3.412129420760418,
0.9818594786456869
],
[
0,
0,
8.0793835
]
] | [
21,
81,
34,
34
] | [
1,
1,
1
] | -1.488762 | 0.7617 | 0 | 166 | 166 | [
"Sc",
"Tl",
"Se"
] |
mp-1226074 | mp-1226074 | CoNi(SbS)2 | # generated using pymatgen
data_CoNi(SbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88471000
_cell_length_b 5.87592700
_cell_length_c 5.88231825
_cell_angle_alpha 89.84597582
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNi(SbS)2
_chemical_formula_sum 'Co2 Ni2 Sb4 S4'
_cell_volume 203.39880905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.52046200 0.48062700 0.77026700 1
Co Co1 1 0.02046200 0.51937300 0.22973300 1
Ni Ni2 1 0.47892600 0.02183100 0.27136800 1
Ni Ni3 1 0.97892600 0.97816900 0.72863200 1
Sb Sb4 1 0.87027500 0.13640300 0.11966200 1
Sb Sb5 1 0.37027500 0.86359700 0.88033800 1
Sb Sb6 1 0.13409800 0.37322800 0.61678100 1
Sb Sb7 1 0.63409800 0.62677200 0.38321900 1
S S8 1 0.11845800 0.87502700 0.36684600 1
S S9 1 0.61845800 0.12497300 0.63315400 1
S S10 1 0.87778100 0.61576700 0.87368200 1
S S11 1 0.37778100 0.38423300 0.12631800 1
| # generated using pymatgen
data_CoNi(SbS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87592700
_cell_length_b 5.88471000
_cell_length_c 5.88231825
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.15402418
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNi(SbS)2
_chemical_formula_sum 'Co2 Ni2 Sb4 S4'
_cell_volume 203.39880889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.51937300 0.47953800 0.77026700 1.0
Co Co1 1 0.48062700 0.97953800 0.22973300 1.0
Ni Ni2 1 0.97816900 0.52107400 0.27136800 1.0
Ni Ni3 1 0.02183100 0.02107400 0.72863200 1.0
Sb Sb4 1 0.86359700 0.12972500 0.11966200 1.0
Sb Sb5 1 0.13640300 0.62972500 0.88033800 1.0
Sb Sb6 1 0.62677200 0.86590200 0.61678100 1.0
Sb Sb7 1 0.37322800 0.36590200 0.38321900 1.0
S S8 1 0.12497300 0.88154200 0.36684600 1.0
S S9 1 0.87502700 0.38154200 0.63315400 1.0
S S10 1 0.38423300 0.12221900 0.87368200 1.0
S S11 1 0.61576700 0.62221900 0.12631800 1.0
| [
[
2.8363093981962035,
4.530939259836072,
3.06276793602
],
[
3.0554306016690425,
1.3513577356681779,
0.12041293602000028
],
[
0.13256850448443205,
1.5962671710759972,
2.81834062146
],
[
5.759171495380814,
4.286029824428252,
5.760695621460001
],
[
0.... | [
[
5.875927,
0,
3.5979675962867547e-16
],
[
0.015812999865245914,
5.88229699550425,
3.6018811082142803e-16
],
[
0,
0,
5.88471
]
] | [
27,
27,
28,
28,
51,
51,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.549889 | 0 | 0.022694 | 4 | 4 | [
"Co",
"Ni",
"S",
"Sb"
] |
mp-1226783 | mp-1226783 | Cd4Te3Se | # generated using pymatgen
data_Cd4Te3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61523700
_cell_length_b 6.48116600
_cell_length_c 9.26338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4Te3Se
_chemical_formula_sum 'Cd4 Te3 Se1'
_cell_volume 277.08748702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.02049700 0.00000000 1
Cd Cd1 1 0.50000000 0.49149000 0.76205500 1
Cd Cd2 1 0.00000000 0.99501100 0.50000000 1
Cd Cd3 1 0.50000000 0.49149000 0.23794500 1
Te Te4 1 0.00000000 0.75023600 0.75641600 1
Te Te5 1 0.50000000 0.25314100 0.50000000 1
Te Te6 1 0.00000000 0.75023600 0.24358400 1
Se Se7 1 0.50000000 0.24789800 0.00000000 1
| # generated using pymatgen
data_Cd4Te3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61523700
_cell_length_b 6.48116600
_cell_length_c 9.26338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4Te3Se
_chemical_formula_sum 'Cd4 Te3 Se1'
_cell_volume 277.08748702
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.97950300 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50851000 0.76205500 1.0
Cd Cd2 1 0.00000000 0.00498900 0.50000000 1.0
Cd Cd3 1 0.50000000 0.50851000 0.23794500 1.0
Te Te4 1 0.00000000 0.24976400 0.75641600 1.0
Te Te5 1 0.50000000 0.74685900 0.50000000 1.0
Te Te6 1 0.00000000 0.24976400 0.24358400 1.0
Se Se7 1 0.50000000 0.75210200 0.00000000 1.0
| [
[
-8.134377105679225e-18,
0.132844459502,
8.134377105679225e-18
],
[
2.3076185,
3.18542827734,
7.0592096182300015
],
[
-3.948770404595302e-16,
6.448831462826,
4.631693
],
[
2.3076185,
3.18542827734,
2.2041763817700004
],
[
-2.977363781166199e-16,
... | [
[
4.615237,
0,
2.826017609678216e-16
],
[
-3.9685695983213273e-16,
6.481166,
3.9685695983213273e-16
],
[
0,
0,
9.263386
]
] | [
48,
48,
48,
48,
52,
52,
52,
34
] | [
1,
1,
1
] | -0.707064 | 0.4652 | 0.008811 | 25 | 25 | [
"Cd",
"Se",
"Te"
] |
mp-569440 | mp-569440 | TmInAg2 | # generated using pymatgen
data_TmInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92972220
_cell_length_b 4.92972220
_cell_length_c 4.92972220
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInAg2
_chemical_formula_sum 'Tm1 In1 Ag2'
_cell_volume 84.71344494
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_TmInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97167999
_cell_length_b 6.97167999
_cell_length_c 6.97167999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInAg2
_chemical_formula_sum 'Tm4 In4 Ag8'
_cell_volume 338.85377888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
2.8461764392000735,
2.0125506606117534,
4.929722199999999
],
[
0,
0,
0
],
[
4.26926465880011,
3.0188259909176303,
7.394583299999999
],
[
1.423088219600037,
1.0062753303058776,
2.4648611000000007
]
] | [
[
4.269264658800111,
0,
2.4648610999999994
],
[
1.4230882196000358,
4.025101321223507,
2.4648611
],
[
0,
0,
4.929722199999999
]
] | [
69,
49,
47,
47
] | [
1,
1,
1
] | -0.350567 | 0 | 0 | 225 | 225 | [
"Ag",
"In",
"Tm"
] |
mp-610706 | mp-610706 | Cs2CoF6 | # generated using pymatgen
data_Cs2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39991317
_cell_length_b 6.39991317
_cell_length_c 6.39991317
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CoF6
_chemical_formula_sum 'Cs2 Co1 F6'
_cell_volume 185.35625537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.79921800 0.20078200 0.79921800 1
F F4 1 0.20078200 0.20078200 0.79921800 1
F F5 1 0.79921800 0.79921800 0.20078200 1
F F6 1 0.20078200 0.79921800 0.20078200 1
F F7 1 0.20078200 0.79921800 0.79921800 1
F F8 1 0.79921800 0.20078200 0.20078200 1
| # generated using pymatgen
data_Cs2CoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05084400
_cell_length_b 9.05084400
_cell_length_c 9.05084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2CoF6
_chemical_formula_sum 'Cs8 Co4 F24'
_cell_volume 741.42502221
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Co Co8 1 0.00000000 0.00000000 0.00000000 1.0
Co Co9 1 0.00000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.50000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.50000000 0.29921800 1.0
F F13 1 0.70078200 0.50000000 0.00000000 1.0
F F14 1 0.79921800 0.00000000 0.00000000 1.0
F F15 1 0.00000000 0.50000000 0.70078200 1.0
F F16 1 0.00000000 0.79921800 0.00000000 1.0
F F17 1 0.00000000 0.20078200 0.00000000 1.0
F F18 1 0.00000000 0.00000000 0.79921800 1.0
F F19 1 0.70078200 0.00000000 0.50000000 1.0
F F20 1 0.79921800 0.50000000 0.50000000 1.0
F F21 1 0.00000000 0.00000000 0.20078200 1.0
F F22 1 0.00000000 0.29921800 0.50000000 1.0
F F23 1 0.00000000 0.70078200 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.79921800 1.0
F F25 1 0.20078200 0.50000000 0.50000000 1.0
F F26 1 0.29921800 0.00000000 0.50000000 1.0
F F27 1 0.50000000 0.50000000 0.20078200 1.0
F F28 1 0.50000000 0.79921800 0.50000000 1.0
F F29 1 0.50000000 0.20078200 0.50000000 1.0
F F30 1 0.50000000 0.00000000 0.29921800 1.0
F F31 1 0.20078200 0.00000000 0.00000000 1.0
F F32 1 0.29921800 0.50000000 0.00000000 1.0
F F33 1 0.50000000 0.00000000 0.70078200 1.0
F F34 1 0.50000000 0.29921800 0.00000000 1.0
F F35 1 0.50000000 0.70078200 0.00000000 1.0
| [
[
1.8474957957448659,
1.3063768053848326,
3.199956585000001
],
[
5.542487387234596,
3.919130416154492,
9.599869755
],
[
0,
0,
0
],
[
4.800599585512104,
1.0491877909551097,
4.484943951098941
],
[
1.4837756034449814,
1.049187790955109,
6.3999... | [
[
5.542487387234596,
0,
3.1999565850000007
],
[
1.8474957957448652,
5.225507221539323,
3.1999565850000002
],
[
0,
0,
6.39991317
]
] | [
55,
55,
27,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.480116 | 1.2864 | 0 | 225 | 225 | [
"Cs",
"Co",
"F"
] |
mp-22735 | mp-22735 | Ca2Sn | # generated using pymatgen
data_Ca2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442600
_cell_length_b 7.91636900
_cell_length_c 9.61667800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sn
_chemical_formula_sum 'Ca8 Sn4'
_cell_volume 387.07313945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.84188600 0.42973400 1
Ca Ca1 1 0.25000000 0.15811400 0.57026600 1
Ca Ca2 1 0.75000000 0.34188600 0.07026600 1
Ca Ca3 1 0.25000000 0.65811400 0.92973400 1
Ca Ca4 1 0.75000000 0.97696400 0.81518200 1
Ca Ca5 1 0.25000000 0.02303600 0.18481800 1
Ca Ca6 1 0.75000000 0.47696400 0.68481800 1
Ca Ca7 1 0.25000000 0.52303600 0.31518200 1
Sn Sn8 1 0.75000000 0.25107700 0.39053800 1
Sn Sn9 1 0.25000000 0.74892300 0.60946200 1
Sn Sn10 1 0.75000000 0.75107700 0.10946200 1
Sn Sn11 1 0.25000000 0.24892300 0.89053800 1
| # generated using pymatgen
data_Ca2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08442600
_cell_length_b 7.91636900
_cell_length_c 9.61667800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sn
_chemical_formula_sum 'Ca8 Sn4'
_cell_volume 387.07313945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.34188600 0.92973400 1.0
Ca Ca1 1 0.25000000 0.65811400 0.07026600 1.0
Ca Ca2 1 0.75000000 0.84188600 0.57026600 1.0
Ca Ca3 1 0.25000000 0.15811400 0.42973400 1.0
Ca Ca4 1 0.75000000 0.47696400 0.31518200 1.0
Ca Ca5 1 0.25000000 0.52303600 0.68481800 1.0
Ca Ca6 1 0.75000000 0.97696400 0.18481800 1.0
Ca Ca7 1 0.25000000 0.02303600 0.81518200 1.0
Sn Sn8 1 0.75000000 0.75107700 0.89053800 1.0
Sn Sn9 1 0.25000000 0.24892300 0.10946200 1.0
Sn Sn10 1 0.75000000 0.25107700 0.60946200 1.0
Sn Sn11 1 0.25000000 0.74892300 0.39053800 1.0
| [
[
3.813319499999999,
6.664680231934001,
4.132613503652001
],
[
1.2711065,
1.251688768066,
5.484064496348001
],
[
3.8133194999999995,
2.7064957319340004,
0.6757254963480004
],
[
1.2711064999999997,
5.2098732680660005,
8.940952503652
],
[
3.813319499... | [
[
5.084426,
0,
3.11331301320079e-16
],
[
-4.847377978359667e-16,
7.916369,
4.847377978359667e-16
],
[
0,
0,
9.616678
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.647289 | 0.0596 | 0 | 62 | 62 | [
"Ca",
"Sn"
] |
mp-19794 | mp-19794 | EuSnP | # generated using pymatgen
data_EuSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26987300
_cell_length_b 4.26987300
_cell_length_c 8.73492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSnP
_chemical_formula_sum 'Eu2 Sn2 P2'
_cell_volume 159.25352222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.16851300 1
Eu Eu1 1 0.50000000 0.00000000 0.83148700 1
Sn Sn2 1 0.50000000 0.00000000 0.45038600 1
Sn Sn3 1 0.00000000 0.50000000 0.54961400 1
P P4 1 0.00000000 0.50000000 0.83634700 1
P P5 1 0.50000000 0.00000000 0.16365300 1
| # generated using pymatgen
data_EuSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26987300
_cell_length_b 4.26987300
_cell_length_c 8.73492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSnP
_chemical_formula_sum 'Eu2 Sn2 P2'
_cell_volume 159.25352222
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.50000000 0.16851300 1.0
Eu Eu1 1 0.50000000 0.00000000 0.83148700 1.0
Sn Sn2 1 0.50000000 0.00000000 0.45038600 1.0
Sn Sn3 1 0.00000000 0.50000000 0.54961400 1.0
P P4 1 0.00000000 0.50000000 0.83634700 1.0
P P5 1 0.50000000 0.00000000 0.16365300 1.0
| [
[
-1.3072715755539265e-16,
2.1349365,
1.471948248012
],
[
2.1349365,
0,
7.262975751988
],
[
2.1349365,
0,
3.934087480664
],
[
-1.3072715755539265e-16,
2.1349365,
4.800836519336
],
[
-1.3072715755539265e-16,
2.1349365,
7.305427482628
],
... | [
[
4.269873,
0,
2.614543151107853e-16
],
[
-2.614543151107853e-16,
4.269873,
2.614543151107853e-16
],
[
0,
0,
8.734924
]
] | [
63,
63,
50,
50,
15,
15
] | [
1,
1,
1
] | -0.806808 | 0 | 0 | 129 | 129 | [
"Eu",
"P",
"Sn"
] |
mp-1101993 | mp-1101993 | Pr2P2AuO | # generated using pymatgen
data_Pr2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27185800
_cell_length_b 7.96373088
_cell_length_c 7.97880388
_cell_angle_alpha 78.07269384
_cell_angle_beta 74.47252696
_cell_angle_gamma 74.44239456
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2P2AuO
_chemical_formula_sum 'Pr4 P4 Au2 O2'
_cell_volume 249.27532577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.13241200 0.68812100 0.04705500 1
Pr Pr1 1 0.86758800 0.31187900 0.95294500 1
Pr Pr2 1 0.17208700 0.26995900 0.38586700 1
Pr Pr3 1 0.82791300 0.73004100 0.61413300 1
P P4 1 0.54844400 0.54653700 0.35657400 1
P P5 1 0.45155600 0.45346300 0.64342600 1
P P6 1 0.14763900 0.97213400 0.73258900 1
P P7 1 0.85236100 0.02786600 0.26741100 1
Au Au8 1 0.41160900 0.87460100 0.30218100 1
Au Au9 1 0.58839100 0.12539900 0.69781900 1
O O10 1 0.27833500 0.36993000 0.07339900 1
O O11 1 0.72166500 0.63007000 0.92660100 1
| # generated using pymatgen
data_Pr2P2AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.34390000
_cell_length_b 4.27185800
_cell_length_c 10.04082670
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.75499757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2P2AuO
_chemical_formula_sum 'Pr8 P8 Au4 O4'
_cell_volume 498.55065189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.86758800 0.00000000 0.04705500 1.0
Pr Pr1 1 0.13241200 0.00000000 0.95294500 1.0
Pr Pr2 1 0.82791300 0.00000000 0.38586700 1.0
Pr Pr3 1 0.17208700 0.00000000 0.61413300 1.0
Pr Pr4 1 0.36758800 0.50000000 0.04705500 1.0
Pr Pr5 1 0.63241200 0.50000000 0.95294500 1.0
Pr Pr6 1 0.32791300 0.50000000 0.38586700 1.0
Pr Pr7 1 0.67208700 0.50000000 0.61413300 1.0
P P8 1 0.95155550 0.50000000 0.35657400 1.0
P P9 1 0.04844450 0.50000000 0.64342600 1.0
P P10 1 0.35236150 0.50000000 0.73258900 1.0
P P11 1 0.64763850 0.50000000 0.26741100 1.0
P P12 1 0.45155550 0.00000000 0.35657400 1.0
P P13 1 0.54844450 0.00000000 0.64342600 1.0
P P14 1 0.85236150 0.00000000 0.73258900 1.0
P P15 1 0.14763850 0.00000000 0.26741100 1.0
Au Au16 1 0.08839100 0.50000000 0.30218100 1.0
Au Au17 1 0.91160900 0.50000000 0.69781900 1.0
Au Au18 1 0.58839100 0.00000000 0.30218100 1.0
Au Au19 1 0.41160900 0.00000000 0.69781900 1.0
O O20 1 0.72166450 0.00000000 0.07339900 1.0
O O21 1 0.27833550 0.00000000 0.92660100 1.0
O O22 1 0.22166450 0.50000000 0.07339900 1.0
O O23 1 0.77833550 0.50000000 0.92660100 1.0
| [
[
1.7557831219221172,
5.223201670214314,
1.6594225928299806
],
[
4.119710542979645,
2.3673262605047225,
9.108827647899941
],
[
1.1833066650009796,
2.0491313296489806,
3.7198689909580067
],
[
4.692186999900782,
5.541396601070057,
7.048381249771915
],
[
... | [
[
4.115944593777945,
0,
1.1435781010119561
],
[
1.7595490711238166,
7.590527930719037,
1.6458682597179648
],
[
0,
0,
7.97880388
]
] | [
59,
59,
59,
59,
15,
15,
15,
15,
79,
79,
8,
8
] | [
1,
1,
1
] | -1.767659 | 0 | 0 | 12 | 12 | [
"Au",
"O",
"P",
"Pr"
] |
mp-9220 | mp-9220 | SmNi2B2C | # generated using pymatgen
data_SmNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69459577
_cell_length_b 5.69459577
_cell_length_c 5.69459577
_cell_angle_alpha 142.79605793
_cell_angle_beta 142.79605793
_cell_angle_gamma 53.63147486
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi2B2C
_chemical_formula_sum 'Sm1 Ni2 B2 C1'
_cell_volume 67.08072488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
B B3 1 0.35282800 0.35282800 0.00000000 1
B B4 1 0.64717200 0.64717200 0.00000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_SmNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63306000
_cell_length_b 3.63306000
_cell_length_c 10.16442000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNi2B2C
_chemical_formula_sum 'Sm2 Ni4 B4 C2'
_cell_volume 134.16144985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
B B6 1 0.00000000 0.00000000 0.64717200 1.0
B B7 1 0.50000000 0.50000000 0.85282800 1.0
B B8 1 0.50000000 0.50000000 0.14717200 1.0
B B9 1 0.00000000 0.00000000 0.35282800 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
2.4849289848824987,
0.855273632930125,
1.6883811235771413
],
[
0.5682676862447701,
2.5658208987903754,
1.688381123924352
],
[
1.0772532750804917,
1.2070579414378806,
3.200629106599017
],
[
1.9759433960467767,
2.2140365902826193,
... | [
[
3.4432596342013624,
0,
-1.158916761596464
],
[
-0.390062963074094,
3.4210945317205006,
-1.1589167609020428
],
[
0,
0,
5.69459577
]
] | [
62,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | -0.480983 | 0 | 0 | 139 | 139 | [
"B",
"C",
"Ni",
"Sm"
] |
mp-972236 | mp-972236 | V2MoW | # generated using pymatgen
data_V2MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35509329
_cell_length_b 4.35509329
_cell_length_c 4.35509329
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2MoW
_chemical_formula_sum 'V2 Mo1 W1'
_cell_volume 58.40867982
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
Mo Mo2 1 0.50000000 0.50000000 0.50000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_V2MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15903200
_cell_length_b 6.15903200
_cell_length_c 6.15903200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2MoW
_chemical_formula_sum 'V8 Mo4 W4'
_cell_volume 233.63471885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.75000000 0.75000000 0.25000000 1.0
V V3 1 0.75000000 0.75000000 0.75000000 1.0
V V4 1 0.25000000 0.25000000 0.25000000 1.0
V V5 1 0.25000000 0.25000000 0.75000000 1.0
V V6 1 0.25000000 0.75000000 0.75000000 1.0
V V7 1 0.25000000 0.75000000 0.25000000 1.0
Mo Mo8 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo9 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo10 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo11 1 0.50000000 0.00000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.00000000 0.50000000 0.50000000 1.0
W W14 1 0.50000000 0.00000000 0.50000000 1.0
W W15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
3.7716214249911495,
2.6669390856797106,
6.532639934999999
],
[
1.2572071416637163,
0.8889796952265698,
2.1775466449999996
],
[
2.5144142833274334,
1.77795939045314,
4.355093289999998
],
[
0,
0,
0
]
] | [
[
3.77162142499115,
0,
2.1775466449999996
],
[
1.2572071416637156,
3.555918780906281,
2.177546645
],
[
0,
0,
4.355093289999999
]
] | [
23,
23,
42,
74
] | [
1,
1,
1
] | -0.098999 | 0 | 0 | 225 | 225 | [
"Mo",
"V",
"W"
] |
mp-1105741 | mp-1105741 | Pr3Ru | # generated using pymatgen
data_Pr3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55262400
_cell_length_b 7.47202000
_cell_length_c 9.83977600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ru
_chemical_formula_sum 'Pr12 Ru4'
_cell_volume 481.76859445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.32631400 0.67473500 0.06855300 1
Pr Pr1 1 0.17368600 0.17473500 0.43144700 1
Pr Pr2 1 0.67368600 0.32526500 0.56855300 1
Pr Pr3 1 0.82631400 0.82526500 0.93144700 1
Pr Pr4 1 0.67368600 0.32526500 0.93144700 1
Pr Pr5 1 0.82631400 0.82526500 0.56855300 1
Pr Pr6 1 0.32631400 0.67473500 0.43144700 1
Pr Pr7 1 0.17368600 0.17473500 0.06855300 1
Pr Pr8 1 0.85421700 0.54087800 0.25000000 1
Pr Pr9 1 0.64578300 0.04087800 0.25000000 1
Pr Pr10 1 0.14578300 0.45912200 0.75000000 1
Pr Pr11 1 0.35421700 0.95912200 0.75000000 1
Ru Ru12 1 0.05143400 0.88453700 0.25000000 1
Ru Ru13 1 0.44856600 0.38453700 0.25000000 1
Ru Ru14 1 0.94856600 0.11546300 0.75000000 1
Ru Ru15 1 0.55143400 0.61546300 0.75000000 1
| # generated using pymatgen
data_Pr3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55262400
_cell_length_b 7.47202000
_cell_length_c 9.83977600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ru
_chemical_formula_sum 'Pr12 Ru4'
_cell_volume 481.76859445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.32631400 0.67473500 0.06855300 1.0
Pr Pr1 1 0.17368600 0.17473500 0.43144700 1.0
Pr Pr2 1 0.67368600 0.32526500 0.56855300 1.0
Pr Pr3 1 0.82631400 0.82526500 0.93144700 1.0
Pr Pr4 1 0.67368600 0.32526500 0.93144700 1.0
Pr Pr5 1 0.82631400 0.82526500 0.56855300 1.0
Pr Pr6 1 0.32631400 0.67473500 0.43144700 1.0
Pr Pr7 1 0.17368600 0.17473500 0.06855300 1.0
Pr Pr8 1 0.85421700 0.54087800 0.25000000 1.0
Pr Pr9 1 0.64578300 0.04087800 0.25000000 1.0
Pr Pr10 1 0.14578300 0.45912200 0.75000000 1.0
Pr Pr11 1 0.35421700 0.95912200 0.75000000 1.0
Ru Ru12 1 0.05143400 0.88453700 0.25000000 1.0
Ru Ru13 1 0.44856600 0.38453700 0.25000000 1.0
Ru Ru14 1 0.94856600 0.11546300 0.75000000 1.0
Ru Ru15 1 0.55143400 0.61546300 0.75000000 1.0
| [
[
2.1382129479359993,
5.0416334147,
0.6745461641280005
],
[
1.138099052064,
1.3056234146999999,
4.245341835872001
],
[
4.414411052064,
2.4303865853,
5.594434164128001
],
[
5.414524947936,
6.1663965853,
9.165229835872001
],
[
4.414411052064,
2.4... | [
[
6.552624,
0,
4.012325003808063e-16
],
[
-4.575292688082503e-16,
7.47202,
4.575292688082503e-16
],
[
0,
0,
9.839776
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.167842 | 0 | 0 | 62 | 62 | [
"Pr",
"Ru"
] |
mp-1786 | mp-1786 | Ti3Au | # generated using pymatgen
data_Ti3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11327600
_cell_length_b 5.11327600
_cell_length_c 5.11327600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Au
_chemical_formula_sum 'Ti6 Au2'
_cell_volume 133.68962528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.25000000 0.00000000 1
Ti Ti1 1 0.50000000 0.75000000 0.00000000 1
Ti Ti2 1 0.25000000 0.00000000 0.50000000 1
Ti Ti3 1 0.75000000 0.00000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.25000000 1
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Ti3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11327600
_cell_length_b 5.11327600
_cell_length_c 5.11327600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Au
_chemical_formula_sum 'Ti6 Au2'
_cell_volume 133.68962528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.25000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.75000000 0.00000000 1.0
Ti Ti2 1 0.25000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.75000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
2.556638,
1.278319,
2.3482339074588684e-16
],
[
2.5566379999999995,
3.834957,
3.9137231790981133e-16
],
[
1.278319,
0,
2.556638
],
[
3.834957,
0,
2.5566380000000004
],
[
-1.5654892716392454e-16,
2.556638,
1.2783190000000002
],
[
-... | [
[
5.113276,
0,
3.130978543278491e-16
],
[
-3.130978543278491e-16,
5.113276,
3.130978543278491e-16
],
[
0,
0,
5.113276
]
] | [
22,
22,
22,
22,
22,
22,
79,
79
] | [
1,
1,
1
] | -0.353336 | 0 | 0 | 223 | 223 | [
"Ti",
"Au"
] |
mp-1228848 | mp-1228848 | CsBS2 | # generated using pymatgen
data_CsBS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78414500
_cell_length_b 6.27459100
_cell_length_c 9.82300376
_cell_angle_alpha 71.37441785
_cell_angle_beta 75.90576843
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBS2
_chemical_formula_sum 'Cs2 B2 S4'
_cell_volume 270.04483294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.14163800 0.14163800 0.71672500 1
Cs Cs1 1 0.85836200 0.85836200 0.28327500 1
B B2 1 0.56713900 0.56713900 0.86572200 1
B B3 1 0.43286100 0.43286100 0.13427800 1
S S4 1 0.66381400 0.66381400 0.67237100 1
S S5 1 0.33618600 0.33618600 0.32762900 1
S S6 1 0.50000000 0.27302400 0.00000000 1
S S7 1 0.50000000 0.72697600 0.00000000 1
| # generated using pymatgen
data_CsBS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78414500
_cell_length_b 6.27459100
_cell_length_c 17.99186199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBS2
_chemical_formula_sum 'Cs4 B4 S8'
_cell_volume 540.08966573
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.35836200 1.0
Cs Cs1 1 0.00000000 0.00000000 0.14163800 1.0
Cs Cs2 1 0.00000000 0.00000000 0.85836200 1.0
Cs Cs3 1 0.50000000 0.50000000 0.64163800 1.0
B B4 1 0.00000000 0.00000000 0.43286050 1.0
B B5 1 0.50000000 0.50000000 0.06713950 1.0
B B6 1 0.50000000 0.50000000 0.93286050 1.0
B B7 1 0.00000000 0.00000000 0.56713950 1.0
S S8 1 0.00000000 0.00000000 0.33618500 1.0
S S9 1 0.50000000 0.50000000 0.16381500 1.0
S S10 1 0.50000000 0.27302350 0.00000000 1.0
S S11 1 0.50000000 0.72697650 0.00000000 1.0
S S12 1 0.50000000 0.50000000 0.83618500 1.0
S S13 1 0.00000000 0.00000000 0.66381500 1.0
S S14 1 0.00000000 0.77302350 0.50000000 1.0
S S15 1 0.00000000 0.22697650 0.50000000 1.0
| [
[
0.5859528685640474,
0.8391479214583192,
2.333760231442968
],
[
3.5510186038504323,
5.085489860041706,
4.32022668315793
],
[
2.3462378638936756,
3.3600931467621433,
-0.47825988418758664
],
[
1.790733608520804,
2.564544634737882,
7.132246798788484
],
[... | [
[
4.640125677836857,
0,
-1.1650223495298442
],
[
-0.5031542054223772,
5.924637781500025,
-2.003994815579431
],
[
0,
0,
9.823004079710174
]
] | [
55,
55,
5,
5,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.096877 | 2.8051 | 0 | 71 | 71 | [
"B",
"Cs",
"S"
] |
mp-1079863 | mp-1079863 | TiCo3 | # generated using pymatgen
data_TiCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13504000
_cell_length_b 5.13106004
_cell_length_c 5.13066508
_cell_angle_alpha 119.99359868
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3
_chemical_formula_sum 'Ti2 Co6'
_cell_volume 94.27990126
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.75000000 0.66675500 0.33350000 1
Ti Ti1 1 0.25000000 0.33324500 0.66650000 1
Co Co2 1 0.75000000 0.16254200 0.32521200 1
Co Co3 1 0.75000000 0.16250000 0.83748000 1
Co Co4 1 0.75000000 0.67481400 0.83749900 1
Co Co5 1 0.25000000 0.83745800 0.67478800 1
Co Co6 1 0.25000000 0.83750000 0.16252000 1
Co Co7 1 0.25000000 0.32518600 0.16250100 1
| # generated using pymatgen
data_TiCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13086256
_cell_length_b 5.13086256
_cell_length_c 4.13504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo3
_chemical_formula_sum 'Ti2 Co6'
_cell_volume 94.27382095
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.66666667 0.33333333 0.25000000 1.0
Ti Ti1 1 0.33333333 0.66666667 0.75000000 1.0
Co Co2 1 0.67479800 0.83739900 0.25000000 1.0
Co Co3 1 0.16260100 0.83739900 0.25000000 1.0
Co Co4 1 0.16260100 0.32520200 0.25000000 1.0
Co Co5 1 0.32520200 0.16260100 0.75000000 1.0
Co Co6 1 0.83739900 0.16260100 0.75000000 1.0
Co Co7 1 0.83739900 0.67479800 0.75000000 1.0
| [
[
1.0337599999999998,
2.9616413240894803,
0.000436841192590548
],
[
3.10128,
1.4819315552645786,
2.5657870970261505
],
[
1.0337599999999998,
2.998469656113566,
2.566326655529548
],
[
1.03376,
0.7221694643526216,
3.88042562023851
],
[
1.03376,
0... | [
[
4.13504,
0,
2.5319817501731356e-16
],
[
-2.7209036517394677e-16,
4.4435728793540585,
-2.5648361017812595
],
[
0,
0,
5.13106004
]
] | [
22,
22,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.225042 | 0 | 0.036661 | 194 | 194 | [
"Co",
"Ti"
] |
mp-1188862 | mp-1188862 | La(HoS2)3 | # generated using pymatgen
data_La(HoS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01349900
_cell_length_b 11.13956900
_cell_length_c 11.35045672
_cell_angle_alpha 71.02343141
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HoS2)3
_chemical_formula_sum 'La2 Ho6 S12'
_cell_volume 479.88377177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75000000 0.55057000 0.80514500 1
La La1 1 0.25000000 0.44943000 0.19485500 1
Ho Ho2 1 0.75000000 0.17896700 0.00008300 1
Ho Ho3 1 0.25000000 0.82103300 0.99991700 1
Ho Ho4 1 0.75000000 0.94376100 0.66598000 1
Ho Ho5 1 0.25000000 0.05623900 0.33402000 1
Ho Ho6 1 0.75000000 0.66100000 0.41271400 1
Ho Ho7 1 0.25000000 0.33900000 0.58728600 1
S S8 1 0.75000000 0.97869600 0.88853400 1
S S9 1 0.25000000 0.02130400 0.11146600 1
S S10 1 0.75000000 0.30303200 0.74859700 1
S S11 1 0.25000000 0.69696800 0.25140300 1
S S12 1 0.75000000 0.89266300 0.44259300 1
S S13 1 0.25000000 0.10733700 0.55740700 1
S S14 1 0.75000000 0.41900800 0.40659400 1
S S15 1 0.25000000 0.58099200 0.59340600 1
S S16 1 0.75000000 0.23105500 0.23058300 1
S S17 1 0.25000000 0.76894500 0.76941700 1
S S18 1 0.75000000 0.62025700 0.03669400 1
S S19 1 0.25000000 0.37974300 0.96330600 1
| # generated using pymatgen
data_La(HoS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13956900
_cell_length_b 4.01349900
_cell_length_c 11.35045672
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97656859
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(HoS2)3
_chemical_formula_sum 'La2 Ho6 S12'
_cell_volume 479.88377197
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.44943000 0.25000000 0.80514500 1.0
La La1 1 0.55057000 0.75000000 0.19485500 1.0
Ho Ho2 1 0.82103300 0.25000000 0.00008300 1.0
Ho Ho3 1 0.17896700 0.75000000 0.99991700 1.0
Ho Ho4 1 0.05623900 0.25000000 0.66598000 1.0
Ho Ho5 1 0.94376100 0.75000000 0.33402000 1.0
Ho Ho6 1 0.33900000 0.25000000 0.41271400 1.0
Ho Ho7 1 0.66100000 0.75000000 0.58728600 1.0
S S8 1 0.02130400 0.25000000 0.88853400 1.0
S S9 1 0.97869600 0.75000000 0.11146600 1.0
S S10 1 0.69696800 0.25000000 0.74859700 1.0
S S11 1 0.30303200 0.75000000 0.25140300 1.0
S S12 1 0.10733700 0.25000000 0.44259300 1.0
S S13 1 0.89266300 0.75000000 0.55740700 1.0
S S14 1 0.58099200 0.25000000 0.40659400 1.0
S S15 1 0.41900800 0.75000000 0.59340600 1.0
S S16 1 0.76894500 0.25000000 0.23058300 1.0
S S17 1 0.23105500 0.75000000 0.76941700 1.0
S S18 1 0.37974300 0.25000000 0.03669400 1.0
S S19 1 0.62025700 0.75000000 0.96330600 1.0
| [
[
1.0033747499999999,
4.734363792395707,
7.510756680909568
],
[
3.01012425,
5.799787893953018,
0.21731881194753475
],
[
1.0033747499999996,
8.648886161497954,
-2.9731524381570558
],
[
3.0101242500000005,
1.885265524850771,
10.701227931014158
],
[
1... | [
[
4.013499,
0,
2.4575593518655517e-16
],
[
-6.45030757220983e-16,
10.534151686348725,
-3.622381227142899
],
[
0,
0,
11.35045672
]
] | [
57,
57,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.422083 | 1.0735 | 0 | 11 | 11 | [
"Ho",
"La",
"S"
] |
mp-753616 | mp-753616 | Li4VCr3O8 | # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11719089
_cell_length_b 5.18136515
_cell_length_c 5.94303518
_cell_angle_alpha 73.32030700
_cell_angle_beta 89.99526692
_cell_angle_gamma 80.80447722
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li4 V1 Cr3 O8'
_cell_volume 148.82923586
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00251900 0.99831700 0.00092400 1
Li Li1 1 0.49747300 0.00170900 0.24904100 1
Li Li2 1 0.00658100 0.00086700 0.49927400 1
Li Li3 1 0.49343200 0.99912500 0.75068400 1
V V4 1 0.74998700 0.50002300 0.62501300 1
Cr Cr5 1 0.25005600 0.49979100 0.37566700 1
Cr Cr6 1 0.24995400 0.50015800 0.87435400 1
Cr Cr7 1 0.75005900 0.50001200 0.12495500 1
O O8 1 0.12093900 0.27512100 0.18102500 1
O O9 1 0.37898300 0.72490300 0.06894900 1
O O10 1 0.62124200 0.27320900 0.43052500 1
O O11 1 0.87876700 0.72679700 0.81951700 1
O O12 1 0.87906100 0.72641300 0.31711800 1
O O13 1 0.62094800 0.27361300 0.93293000 1
O O14 1 0.12886300 0.26973300 0.68289700 1
O O15 1 0.37113800 0.73021000 0.56712400 1
| # generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11719089
_cell_length_b 5.18136515
_cell_length_c 5.94303518
_cell_angle_alpha 106.67969300
_cell_angle_beta 89.99526692
_cell_angle_gamma 99.19552278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li4 V1 Cr3 O8'
_cell_volume 148.82923576
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.74746800 0.99829400 0.62408900 1.0
Li Li1 1 0.25253200 0.00170600 0.37591100 1.0
Li Li2 1 0.74340600 0.00084400 0.12573900 1.0
Li Li3 1 0.25659400 0.99915600 0.87426100 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.49993100 0.49976800 0.24934600 1.0
Cr Cr6 1 0.50006900 0.50023200 0.75065400 1.0
Cr Cr7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.62904800 0.27509800 0.44398800 1.0
O O9 1 0.37095200 0.72490200 0.55601200 1.0
O O10 1 0.12874500 0.27318600 0.19448800 1.0
O O11 1 0.87125500 0.72681400 0.80551200 1.0
O O12 1 0.87092600 0.72639000 0.30789500 1.0
O O13 1 0.12907400 0.27361000 0.69210500 1.0
O O14 1 0.62112400 0.26971000 0.94211600 1.0
O O15 1 0.37887600 0.73029000 0.05788400 1.0
| [
[
0.839377169388748,
4.885587553898677,
1.4901502819211652
],
[
2.5470791423474677,
0.008363544975807123,
1.4828112737772545
],
[
0.034394005341973434,
0.004242945286146738,
2.968495096745008
],
[
3.35214161947277,
4.889541763577117,
5.947409483118973
],... | [
[
5.117190872540007,
0,
0.0004227200334111908
],
[
0.8278802881057016,
4.893823859454138,
1.4871607441154273
],
[
0,
0,
5.94303518
]
] | [
3,
3,
3,
3,
23,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.424252 | 1.9164 | 0.00566 | 2 | 2 | [
"Cr",
"Li",
"O",
"V"
] |
mp-1228066 | mp-1228066 | AlTl2Cu3Se4 | # generated using pymatgen
data_AlTl2Cu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98561800
_cell_length_b 3.98561800
_cell_length_c 14.99190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2Cu3Se4
_chemical_formula_sum 'Al1 Tl2 Cu3 Se4'
_cell_volume 238.14859291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1
Tl Tl1 1 0.50000000 0.00000000 0.70673200 1
Tl Tl2 1 0.00000000 0.50000000 0.29326800 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
Se Se6 1 0.00000000 0.50000000 0.89962900 1
Se Se7 1 0.50000000 0.00000000 0.39457200 1
Se Se8 1 0.50000000 0.00000000 0.10037100 1
Se Se9 1 0.00000000 0.50000000 0.60542800 1
| # generated using pymatgen
data_AlTl2Cu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98561800
_cell_length_b 3.98561800
_cell_length_c 14.99190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlTl2Cu3Se4
_chemical_formula_sum 'Al1 Tl2 Cu3 Se4'
_cell_volume 238.14859291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.70673200 1.0
Tl Tl2 1 0.00000000 0.50000000 0.29326800 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
Se Se6 1 0.00000000 0.50000000 0.89962900 1.0
Se Se7 1 0.50000000 0.00000000 0.39457200 1.0
Se Se8 1 0.50000000 0.00000000 0.10037100 1.0
Se Se9 1 0.00000000 0.50000000 0.60542800 1.0
| [
[
1.9928089999999998,
1.992809,
2.440487163162038e-16
],
[
1.992809,
0,
10.5952554708
],
[
-1.220243581581019e-16,
1.992809,
4.3966445292
],
[
0,
0,
7.49595
],
[
0,
0,
0
],
[
1.9928089999999998,
1.992809,
7.49595
],
[
... | [
[
3.985618,
0,
2.440487163162038e-16
],
[
-2.440487163162038e-16,
3.985618,
2.440487163162038e-16
],
[
0,
0,
14.9919
]
] | [
13,
81,
81,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.546249 | 0 | 0.069549 | 115 | 115 | [
"Al",
"Cu",
"Se",
"Tl"
] |
mp-19795 | mp-19795 | InS | # generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01044600
_cell_length_b 4.75367400
_cell_length_c 10.72534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InS
_chemical_formula_sum 'In4 S4'
_cell_volume 204.47178089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.37441300 0.62003100 1
In In1 1 0.50000000 0.62558700 0.37996900 1
In In2 1 0.00000000 0.87441300 0.87996900 1
In In3 1 0.00000000 0.12558700 0.12003100 1
S S4 1 0.50000000 0.53985500 0.84585100 1
S S5 1 0.50000000 0.46014500 0.15414900 1
S S6 1 0.00000000 0.03985500 0.65414900 1
S S7 1 0.00000000 0.96014500 0.34585100 1
| # generated using pymatgen
data_InS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01044600
_cell_length_b 4.75367400
_cell_length_c 10.72534600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InS
_chemical_formula_sum 'In4 S4'
_cell_volume 204.47178089
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.37441300 0.62003100 1.0
In In1 1 0.50000000 0.62558700 0.37996900 1.0
In In2 1 0.00000000 0.87441300 0.87996900 1.0
In In3 1 0.00000000 0.12558700 0.12003100 1.0
S S4 1 0.50000000 0.53985500 0.84585100 1.0
S S5 1 0.50000000 0.46014500 0.15414900 1.0
S S6 1 0.00000000 0.03985500 0.65414900 1.0
S S7 1 0.00000000 0.96014500 0.34585100 1.0
| [
[
2.005223,
1.779837343362,
6.650047005726
],
[
2.005223,
2.9738366566380003,
4.075298994274
],
[
-2.5452289648481e-16,
4.156674343362,
9.437971994274001
],
[
-3.655568592968978e-17,
0.596999656638,
1.2873740057260001
],
[
2.005223,
2.566294677... | [
[
4.010446,
0,
2.455689928526653e-16
],
[
-2.9107858241449975e-16,
4.753674,
2.9107858241449975e-16
],
[
0,
0,
10.725346
]
] | [
49,
49,
49,
49,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.742895 | 1.5451 | 0 | 58 | 58 | [
"In",
"S"
] |
mp-1641442 | mp-1641442 | Li2TiFe2O5 | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13897768
_cell_length_b 5.13634756
_cell_length_c 7.98175451
_cell_angle_alpha 84.25300943
_cell_angle_beta 71.21931334
_cell_angle_gamma 71.87321284
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 189.56637330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.19932400 0.00017100 0.60152500 1
Li Li1 1 0.00641400 0.99850200 0.99463400 1
Li Li2 1 0.70088800 0.50019100 0.59842400 1
Li Li3 1 0.90102800 0.49854700 0.20540900 1
Ti Ti4 1 0.09158900 0.50058500 0.80705100 1
Ti Ti5 1 0.79858100 0.00060600 0.39298400 1
Fe Fe6 1 0.60282200 0.00345100 0.79368000 1
Fe Fe7 1 0.40622000 0.99619600 0.19246600 1
Fe Fe8 1 0.29651300 0.50349600 0.40632200 1
Fe Fe9 1 0.49870100 0.49615500 0.00754200 1
O O10 1 0.04560100 0.22817900 0.39422300 1
O O11 1 0.33986100 0.72814900 0.80577500 1
O O12 1 0.45231800 0.24935500 0.59817600 1
O O13 1 0.11999000 0.76440700 0.21557500 1
O O14 1 0.23563200 0.26439400 0.98441200 1
O O15 1 0.86529600 0.26504500 0.79862900 1
O O16 1 0.65697400 0.24412200 0.21092000 1
O O17 1 0.56392400 0.76501800 0.40134600 1
O O18 1 0.95045300 0.74934600 0.60180700 1
O O19 1 0.76787200 0.74408500 0.98909300 1
| # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13897768
_cell_length_b 15.11357726
_cell_length_c 5.13634756
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.12678716
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li8 Ti4 Fe8 O20'
_cell_volume 379.13274663
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.95009850 0.24922550 0.99982900 1.0
Li Li1 1 0.95374300 0.05267100 0.00149800 1.0
Li Li2 1 0.45009850 0.25077450 0.49982900 1.0
Li Li3 1 0.45374300 0.44732900 0.50149800 1.0
Li Li4 1 0.45009850 0.74922550 0.99982900 1.0
Li Li5 1 0.45374300 0.55267100 0.00149800 1.0
Li Li6 1 0.95009850 0.75077450 0.49982900 1.0
Li Li7 1 0.95374300 0.94732900 0.50149800 1.0
Ti Ti8 1 0.94512650 0.14646250 0.49941500 1.0
Ti Ti9 1 0.44512650 0.35353750 0.99941500 1.0
Ti Ti10 1 0.44512650 0.64646250 0.49941500 1.0
Ti Ti11 1 0.94512650 0.85353750 0.99941500 1.0
Fe Fe12 1 0.44967400 0.15314800 0.99654900 1.0
Fe Fe13 1 0.95246500 0.45375500 0.00380400 1.0
Fe Fe14 1 0.94967400 0.34685200 0.49654900 1.0
Fe Fe15 1 0.95246500 0.54624500 0.50380400 1.0
Fe Fe16 1 0.94967400 0.65314800 0.99654900 1.0
Fe Fe17 1 0.45246500 0.95375500 0.00380400 1.0
Fe Fe18 1 0.44967400 0.84685200 0.49654900 1.0
Fe Fe19 1 0.45246500 0.04624500 0.50380400 1.0
O O20 1 0.69272450 0.35287650 0.77182100 1.0
O O21 1 0.19272450 0.14712350 0.27182100 1.0
O O22 1 0.20141800 0.25090000 0.75064500 1.0
O O23 1 0.67778950 0.44220050 0.23559300 1.0
O O24 1 0.17778950 0.05779950 0.73559300 1.0
O O25 1 0.71462250 0.15067350 0.73495500 1.0
O O26 1 0.21244600 0.44452800 0.75587800 1.0
O O27 1 0.21462250 0.34932650 0.23495500 1.0
O O28 1 0.70141800 0.24910000 0.25064500 1.0
O O29 1 0.71244600 0.05547200 0.25587800 1.0
O O30 1 0.19272450 0.85287650 0.77182100 1.0
O O31 1 0.69272450 0.64712350 0.27182100 1.0
O O32 1 0.70141800 0.75090000 0.75064500 1.0
O O33 1 0.17778950 0.94220050 0.23559300 1.0
O O34 1 0.67778950 0.55779950 0.73559300 1.0
O O35 1 0.21462250 0.65067350 0.73495500 1.0
O O36 1 0.71244600 0.94452800 0.75587800 1.0
O O37 1 0.71462250 0.84932650 0.23495500 1.0
O O38 1 0.20141800 0.74910000 0.25064500 1.0
O O39 1 0.21244600 0.55547200 0.25587800 1.0
| [
[
1.1543931698391627,
3.721831765769929,
4.5053556295719295
],
[
5.104363244115022,
0.0048704308683992295,
0.5583416941656425
],
[
2.9873509210612132,
1.3910099275595378,
3.9577319970874605
],
[
2.7011377840534667,
0.4946508113929771,
6.774721834234013
]... | [
[
5.110509278732922,
0,
0.5145494816853537
],
[
1.4403704977498872,
4.647357698854502,
1.654234216683874
],
[
0,
0,
7.981619482811966
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.330508 | 1.6657 | 0.051275 | 9 | 9 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-579536 | mp-579536 | CsCu2ICl2 | # generated using pymatgen
data_CsCu2ICl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55818200
_cell_length_b 7.76227300
_cell_length_c 8.83039680
_cell_angle_alpha 69.79664068
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu2ICl2
_chemical_formula_sum 'Cs2 Cu4 I2 Cl4'
_cell_volume 357.53912626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.32803700 0.36586100 1
Cs Cs1 1 0.25000000 0.67196300 0.63413900 1
Cu Cu2 1 0.49586600 0.11432200 0.85321400 1
Cu Cu3 1 0.00413400 0.11432200 0.85321400 1
Cu Cu4 1 0.99586600 0.88567800 0.14678600 1
Cu Cu5 1 0.50413400 0.88567800 0.14678600 1
I I6 1 0.25000000 0.19446300 0.08167300 1
I I7 1 0.75000000 0.80553700 0.91832700 1
Cl Cl8 1 0.25000000 0.13121100 0.62795000 1
Cl Cl9 1 0.25000000 0.62412000 0.25327800 1
Cl Cl10 1 0.75000000 0.86878900 0.37205000 1
Cl Cl11 1 0.75000000 0.37588000 0.74672200 1
| # generated using pymatgen
data_CsCu2ICl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76227300
_cell_length_b 5.55818200
_cell_length_c 8.83039680
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.20335932
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu2ICl2
_chemical_formula_sum 'Cs2 Cu4 I2 Cl4'
_cell_volume 357.53912614
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.67196300 0.25000000 0.36586100 1.0
Cs Cs1 1 0.32803700 0.75000000 0.63413900 1.0
Cu Cu2 1 0.88567800 0.50413400 0.85321400 1.0
Cu Cu3 1 0.88567800 0.99586600 0.85321400 1.0
Cu Cu4 1 0.11432200 0.00413400 0.14678600 1.0
Cu Cu5 1 0.11432200 0.49586600 0.14678600 1.0
I I6 1 0.80553700 0.75000000 0.08167300 1.0
I I7 1 0.19446300 0.25000000 0.91832700 1.0
Cl Cl8 1 0.86878900 0.75000000 0.62795000 1.0
Cl Cl9 1 0.37588000 0.75000000 0.25327800 1.0
Cl Cl10 1 0.13121100 0.25000000 0.37205000 1.0
Cl Cl11 1 0.62412000 0.25000000 0.74672200 1.0
| [
[
1.3895455000000005,
4.895036696586678,
1.429349117670854
],
[
4.1686365,
2.3896451930213485,
4.720321681085109
],
[
2.8020685243880004,
6.451882486624258,
5.159958131985386
],
[
5.535204475612001,
6.451882486624258,
5.159958131985386
],
[
0.02297... | [
[
5.558182,
0,
3.403404897689217e-16
],
[
-4.460581179457581e-16,
7.284681889608026,
-2.6807260012440364
],
[
0,
0,
8.8303968
]
] | [
55,
55,
29,
29,
29,
29,
53,
53,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.141921 | 2.0373 | 0 | 11 | 11 | [
"Cl",
"Cs",
"Cu",
"I"
] |
mp-989574 | mp-989574 | Cs2NaSrF6 | # generated using pymatgen
data_Cs2NaSrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67413342
_cell_length_b 6.67413342
_cell_length_c 6.67413342
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaSrF6
_chemical_formula_sum 'Cs2 Na1 Sr1 F6'
_cell_volume 210.21788138
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sr Sr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.25449700 0.74550300 0.74550300 1
F F5 1 0.25449700 0.74550300 0.25449700 1
F F6 1 0.74550300 0.25449700 0.74550300 1
F F7 1 0.74550300 0.74550300 0.25449700 1
F F8 1 0.25449700 0.25449700 0.74550300 1
F F9 1 0.74550300 0.25449700 0.25449700 1
| # generated using pymatgen
data_Cs2NaSrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43865000
_cell_length_b 9.43865000
_cell_length_c 9.43865000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaSrF6
_chemical_formula_sum 'Cs8 Na4 Sr4 F24'
_cell_volume 840.87152544
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sr Sr12 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr13 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr14 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.74550300 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.75449700 1.0
F F18 1 0.00000000 0.50000000 0.24550300 1.0
F F19 1 0.74550300 0.00000000 0.00000000 1.0
F F20 1 0.75449700 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.25449700 0.00000000 1.0
F F22 1 0.00000000 0.24550300 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.25449700 1.0
F F24 1 0.00000000 0.00000000 0.74550300 1.0
F F25 1 0.74550300 0.50000000 0.50000000 1.0
F F26 1 0.75449700 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.75449700 0.50000000 1.0
F F28 1 0.50000000 0.74550300 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.25449700 1.0
F F30 1 0.50000000 0.50000000 0.74550300 1.0
F F31 1 0.24550300 0.00000000 0.50000000 1.0
F F32 1 0.25449700 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.25449700 0.50000000 1.0
F F34 1 0.50000000 0.24550300 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.75449700 1.0
F F36 1 0.50000000 0.00000000 0.24550300 1.0
F F37 1 0.24550300 0.50000000 0.00000000 1.0
F F38 1 0.25449700 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.75449700 0.00000000 1.0
| [
[
5.779969089966716,
4.087055338564102,
10.01120013
],
[
1.9266563633222382,
1.3623517795213664,
3.3370667099999993
],
[
3.8533127266444773,
2.724703559042735,
6.67413342
],
[
0,
0,
0
],
[
4.799312560973877,
1.3868577633313977,
8.3126531970... | [
[
5.779969089966716,
0,
3.337066710000001
],
[
1.9266563633222387,
5.44940711808547,
3.3370667100000007
],
[
0,
0,
6.6741334199999995
]
] | [
55,
55,
11,
38,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.019499 | 0 | 0.024288 | 225 | 225 | [
"Cs",
"F",
"Na",
"Sr"
] |
mp-1189377 | mp-1189377 | Pr3Tl5 | # generated using pymatgen
data_Pr3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78238335
_cell_length_b 6.78238335
_cell_length_c 10.63347400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.78820845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Tl5
_chemical_formula_sum 'Pr6 Tl10'
_cell_volume 477.01416316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.62919000 0.62919000 0.25000000 1
Pr Pr1 1 0.37081000 0.37081000 0.75000000 1
Pr Pr2 1 0.79829800 0.20170200 0.50000000 1
Pr Pr3 1 0.79829800 0.20170200 0.00000000 1
Pr Pr4 1 0.20170200 0.79829800 0.50000000 1
Pr Pr5 1 0.20170200 0.79829800 0.00000000 1
Tl Tl6 1 0.00402500 0.00402500 0.25000000 1
Tl Tl7 1 0.99597500 0.99597500 0.75000000 1
Tl Tl8 1 0.30675700 0.30675700 0.05263200 1
Tl Tl9 1 0.69324300 0.69324300 0.94736800 1
Tl Tl10 1 0.30675700 0.30675700 0.44736800 1
Tl Tl11 1 0.69324300 0.69324300 0.55263200 1
Tl Tl12 1 0.05984000 0.50826600 0.25000000 1
Tl Tl13 1 0.49173400 0.94016000 0.75000000 1
Tl Tl14 1 0.94016000 0.49173400 0.75000000 1
Tl Tl15 1 0.50826600 0.05984000 0.25000000 1
| # generated using pymatgen
data_Pr3Tl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46387200
_cell_length_b 10.60027200
_cell_length_c 10.63347400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Tl5
_chemical_formula_sum 'Pr12 Tl20'
_cell_volume 954.02832591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.62919000 0.00000000 0.25000000 1.0
Pr Pr1 1 0.37081000 0.00000000 0.75000000 1.0
Pr Pr2 1 0.50000000 0.29829800 0.50000000 1.0
Pr Pr3 1 0.50000000 0.29829800 0.00000000 1.0
Pr Pr4 1 0.50000000 0.70170200 0.50000000 1.0
Pr Pr5 1 0.50000000 0.70170200 0.00000000 1.0
Pr Pr6 1 0.12919000 0.50000000 0.25000000 1.0
Pr Pr7 1 0.87081000 0.50000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.79829800 0.50000000 1.0
Pr Pr9 1 0.00000000 0.79829800 0.00000000 1.0
Pr Pr10 1 0.00000000 0.20170200 0.50000000 1.0
Pr Pr11 1 0.00000000 0.20170200 0.00000000 1.0
Tl Tl12 1 0.00402500 0.00000000 0.25000000 1.0
Tl Tl13 1 0.99597500 0.00000000 0.75000000 1.0
Tl Tl14 1 0.30675700 0.00000000 0.05263200 1.0
Tl Tl15 1 0.69324300 0.00000000 0.94736800 1.0
Tl Tl16 1 0.30675700 0.00000000 0.44736800 1.0
Tl Tl17 1 0.69324300 0.00000000 0.55263200 1.0
Tl Tl18 1 0.28405300 0.77578700 0.25000000 1.0
Tl Tl19 1 0.71594700 0.77578700 0.75000000 1.0
Tl Tl20 1 0.71594700 0.22421300 0.75000000 1.0
Tl Tl21 1 0.28405300 0.22421300 0.25000000 1.0
Tl Tl22 1 0.50402500 0.50000000 0.25000000 1.0
Tl Tl23 1 0.49597500 0.50000000 0.75000000 1.0
Tl Tl24 1 0.80675700 0.50000000 0.05263200 1.0
Tl Tl25 1 0.19324300 0.50000000 0.94736800 1.0
Tl Tl26 1 0.80675700 0.50000000 0.44736800 1.0
Tl Tl27 1 0.19324300 0.50000000 0.55263200 1.0
Tl Tl28 1 0.78405300 0.27578700 0.25000000 1.0
Tl Tl29 1 0.21594700 0.27578700 0.75000000 1.0
Tl Tl30 1 0.21594700 0.72421300 0.75000000 1.0
Tl Tl31 1 0.78405300 0.72421300 0.25000000 1.0
| [
[
3.3228264311992985,
4.161554425477655,
7.975105500000001
],
[
1.9582912458128896,
2.452591421528265,
2.6583685000000004
],
[
0.16956290224687573,
5.2800594013731335,
5.316737
],
[
0.16956290224687573,
5.2800594013731335,
4.153012030083902e-16
],
[
... | [
[
6.78238335,
0,
4.1530120300839013e-16
],
[
-1.501265672987812,
6.614145847005921,
4.1530120300839013e-16
],
[
0,
0,
10.633474
]
] | [
59,
59,
59,
59,
59,
59,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.38121 | 0 | 0 | 63 | 63 | [
"Pr",
"Tl"
] |
mp-865759 | mp-865759 | YbHfRh2 | # generated using pymatgen
data_YbHfRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64976732
_cell_length_b 4.64976732
_cell_length_c 4.64976732
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHfRh2
_chemical_formula_sum 'Yb1 Hf1 Rh2'
_cell_volume 71.08511387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbHfRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57576401
_cell_length_b 6.57576401
_cell_length_c 6.57576401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHfRh2
_chemical_formula_sum 'Yb4 Hf4 Rh8'
_cell_volume 284.34045624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf6 1 0.50000000 0.50000000 0.50000000 1.0
Hf Hf7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.6845444138711247,
1.8982595594447371,
4.649767319999999
],
[
4.026816620806687,
2.8473893391671066,
6.974650979999998
],
[
1.3422722069355622,
0.9491297797223688,
2.3248836599999994
]
] | [
[
4.026816620806687,
0,
2.3248836599999994
],
[
1.3422722069355613,
3.796519118889475,
2.324883659999999
],
[
0,
0,
4.649767319999999
]
] | [
70,
72,
45,
45
] | [
1,
1,
1
] | -0.806195 | 0 | 0 | 225 | 225 | [
"Yb",
"Hf",
"Rh"
] |
mp-754185 | mp-754185 | Y2MgNi2 | # generated using pymatgen
data_Y2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36621700
_cell_length_b 7.36621700
_cell_length_c 3.73880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgNi2
_chemical_formula_sum 'Y4 Mg2 Ni4'
_cell_volume 202.87208678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.17312500 0.67312500 0.50000000 1
Y Y1 1 0.67312500 0.82687500 0.50000000 1
Y Y2 1 0.32687500 0.17312500 0.50000000 1
Y Y3 1 0.82687500 0.32687500 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.87958000 0.62042000 0.00000000 1
Ni Ni7 1 0.37958000 0.87958000 0.00000000 1
Ni Ni8 1 0.62042000 0.12042000 0.00000000 1
Ni Ni9 1 0.12042000 0.37958000 0.00000000 1
| # generated using pymatgen
data_Y2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36621700
_cell_length_b 7.36621700
_cell_length_c 3.73880900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MgNi2
_chemical_formula_sum 'Y4 Mg2 Ni4'
_cell_volume 202.87208678
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.67312500 0.17312500 0.50000000 1.0
Y Y1 1 0.82687500 0.67312500 0.50000000 1.0
Y Y2 1 0.17312500 0.32687500 0.50000000 1.0
Y Y3 1 0.32687500 0.82687500 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.62042000 0.87958000 0.00000000 1.0
Ni Ni7 1 0.87958000 0.37958000 0.00000000 1.0
Ni Ni8 1 0.12042000 0.62042000 0.00000000 1.0
Ni Ni9 1 0.37958000 0.12042000 0.00000000 1.0
| [
[
1.8694045,
1.275276318125,
4.958384818124999
],
[
1.8694044999999997,
4.9583848181249985,
6.090940681875
],
[
1.8694044999999997,
2.407832181875,
1.2752763181250002
],
[
1.8694044999999995,
6.090940681874999,
2.4078321818750004
],
[
-2.2552535177... | [
[
3.738809,
0,
2.289360237236658e-16
],
[
-4.51050703543741e-16,
7.366217,
4.51050703543741e-16
],
[
0,
0,
7.366217
]
] | [
39,
39,
39,
39,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.372338 | 0 | 0 | 127 | 127 | [
"Y",
"Mg",
"Ni"
] |
mp-704634 | mp-704634 | Ba2Nd2Fe4O11 | # generated using pymatgen
data_Ba2Nd2Fe4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88909052
_cell_length_b 8.88909052
_cell_length_c 3.96157900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.89138485
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Nd2Fe4O11
_chemical_formula_sum 'Ba2 Nd2 Fe4 O11'
_cell_volume 253.59318961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.50000000 1
Ba Ba1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.73193600 0.73193600 0.50000000 1
Nd Nd3 1 0.26806400 0.26806400 0.50000000 1
Fe Fe4 1 0.12553100 0.87446900 0.00000000 1
Fe Fe5 1 0.87446900 0.12553100 0.00000000 1
Fe Fe6 1 0.37721800 0.62278200 0.00000000 1
Fe Fe7 1 0.62278200 0.37721800 0.00000000 1
O O8 1 0.86412500 0.65564800 0.00000000 1
O O9 1 0.34435200 0.13587500 0.00000000 1
O O10 1 0.13587500 0.34435200 0.00000000 1
O O11 1 0.65564800 0.86412500 0.00000000 1
O O12 1 0.09133600 0.90866400 0.50000000 1
O O13 1 0.90866400 0.09133600 0.50000000 1
O O14 1 0.38151600 0.61848400 0.50000000 1
O O15 1 0.61848400 0.38151600 0.50000000 1
O O16 1 0.24758000 0.75242000 0.00000000 1
O O17 1 0.75242000 0.24758000 0.00000000 1
O O18 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Ba2Nd2Fe4O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08613600
_cell_length_b 15.83281800
_cell_length_c 3.96157900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Nd2Fe4O11
_chemical_formula_sum 'Ba4 Nd4 Fe8 O22'
_cell_volume 507.18637898
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.50000000 1.0
Ba Ba1 1 0.25000000 0.25000000 0.50000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.50000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.50000000 1.0
Nd Nd4 1 0.26806400 0.00000000 0.50000000 1.0
Nd Nd5 1 0.73193600 0.00000000 0.50000000 1.0
Nd Nd6 1 0.76806400 0.50000000 0.50000000 1.0
Nd Nd7 1 0.23193600 0.50000000 0.50000000 1.0
Fe Fe8 1 0.50000000 0.37446900 0.00000000 1.0
Fe Fe9 1 0.00000000 0.12553100 0.00000000 1.0
Fe Fe10 1 0.50000000 0.12278200 0.00000000 1.0
Fe Fe11 1 0.00000000 0.37721800 0.00000000 1.0
Fe Fe12 1 0.00000000 0.87446900 0.00000000 1.0
Fe Fe13 1 0.50000000 0.62553100 0.00000000 1.0
Fe Fe14 1 0.00000000 0.62278200 0.00000000 1.0
Fe Fe15 1 0.50000000 0.87721800 0.00000000 1.0
O O16 1 0.74011350 0.39576150 0.00000000 1.0
O O17 1 0.25988650 0.39576150 0.00000000 1.0
O O18 1 0.75988650 0.10423850 0.00000000 1.0
O O19 1 0.24011350 0.10423850 0.00000000 1.0
O O20 1 0.50000000 0.40866400 0.50000000 1.0
O O21 1 0.00000000 0.09133600 0.50000000 1.0
O O22 1 0.50000000 0.11848400 0.50000000 1.0
O O23 1 0.00000000 0.38151600 0.50000000 1.0
O O24 1 0.50000000 0.25242000 0.00000000 1.0
O O25 1 0.00000000 0.24758000 0.00000000 1.0
O O26 1 0.50000000 0.00000000 0.00000000 1.0
O O27 1 0.24011350 0.89576150 0.00000000 1.0
O O28 1 0.75988650 0.89576150 0.00000000 1.0
O O29 1 0.25988650 0.60423850 0.00000000 1.0
O O30 1 0.74011350 0.60423850 0.00000000 1.0
O O31 1 0.00000000 0.90866400 0.50000000 1.0
O O32 1 0.50000000 0.59133600 0.50000000 1.0
O O33 1 0.00000000 0.61848400 0.50000000 1.0
O O34 1 0.50000000 0.88151600 0.50000000 1.0
O O35 1 0.00000000 0.75242000 0.00000000 1.0
O O36 1 0.50000000 0.74758000 0.00000000 1.0
O O37 1 0.00000000 0.50000000 0.00000000 1.0
| [
[
1.9807895000000026,
7.201317123714028,
0.7666889466402065
],
[
1.9807895000000013,
3.600658561857014,
2.605617103320103
],
[
1.9807895000000006,
1.9304138734512786,
7.9031896452155195
],
[
1.980789500000002,
5.270903250262751,
6.197135081424686
],
[
... | [
[
3.961579,
0,
2.425767520959686e-16
],
[
2.7570737330898177e-15,
7.201317123714028,
-3.6778563133597935
],
[
0,
0,
8.88909052
]
] | [
56,
56,
60,
60,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.561517 | 0 | 0 | 65 | 65 | [
"Ba",
"Fe",
"Nd",
"O"
] |
mp-1070917 | mp-1070917 | Nd2Co2SiC | # generated using pymatgen
data_Nd2Co2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74147861
_cell_length_b 5.74147861
_cell_length_c 5.74147861
_cell_angle_alpha 140.07858329
_cell_angle_beta 116.71231337
_cell_angle_gamma 77.50019383
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co2SiC
_chemical_formula_sum 'Nd2 Co2 Si1 C1'
_cell_volume 105.74328762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.69058200 0.19058200 0.50000000 1
Nd Nd1 1 0.30941800 0.80941800 0.50000000 1
Co Co2 1 0.79407500 0.50000000 0.29407500 1
Co Co3 1 0.20592500 0.50000000 0.70592500 1
Si Si4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
| # generated using pymatgen
data_Nd2Co2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92000200
_cell_length_b 6.02439000
_cell_length_c 8.95536800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co2SiC
_chemical_formula_sum 'Nd4 Co4 Si2 C2'
_cell_volume 211.48657515
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.80941800 1.0
Nd Nd1 1 0.00000000 0.50000000 0.19058200 1.0
Nd Nd2 1 0.50000000 0.00000000 0.30941800 1.0
Nd Nd3 1 0.50000000 0.00000000 0.69058200 1.0
Co Co4 1 0.50000000 0.79407500 0.00000000 1.0
Co Co5 1 0.50000000 0.20592500 0.00000000 1.0
Co Co6 1 0.00000000 0.29407500 0.50000000 1.0
Co Co7 1 0.00000000 0.70592500 0.50000000 1.0
Si Si8 1 0.00000000 0.00000000 0.00000000 1.0
Si Si9 1 0.50000000 0.50000000 0.50000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
| [
[
1.0573888152221464,
1.546657824440606,
2.8301161956105867
],
[
3.775044657682704,
3.451945438590654,
6.830413337279837
],
[
2.753790711515504,
3.9692658860915473,
3.9008051681963973
],
[
2.078642761389346,
1.0293373769397123,
5.759724364694026
],
[
... | [
[
3.6845155095857,
0,
1.3381932360337059
],
[
1.1479179633191503,
4.99860326303126,
2.5808576863883785
],
[
0,
0,
5.74147861046834
]
] | [
60,
60,
27,
27,
14,
6
] | [
1,
1,
1
] | -0.445244 | 0 | 0 | 71 | 71 | [
"C",
"Co",
"Nd",
"Si"
] |
mp-14824 | mp-14824 | Sr2HoCu3(PbO4)2 | # generated using pymatgen
data_Sr2HoCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82898200
_cell_length_b 3.82898200
_cell_length_c 15.99151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoCu3(PbO4)2
_chemical_formula_sum 'Sr2 Ho1 Cu3 Pb2 O8'
_cell_volume 234.45325104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.77928300 1
Sr Sr1 1 0.00000000 0.00000000 0.22071700 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.89669800 1
Cu Cu5 1 0.50000000 0.50000000 0.10330200 1
Pb Pb6 1 0.50000000 0.50000000 0.38746300 1
Pb Pb7 1 0.50000000 0.50000000 0.61253700 1
O O8 1 0.00000000 0.50000000 0.90962300 1
O O9 1 0.50000000 0.00000000 0.09037700 1
O O10 1 0.00000000 0.50000000 0.09037700 1
O O11 1 0.50000000 0.00000000 0.90962300 1
O O12 1 0.00000000 0.00000000 0.38350800 1
O O13 1 0.50000000 0.50000000 0.74927100 1
O O14 1 0.50000000 0.50000000 0.25072900 1
O O15 1 0.00000000 0.00000000 0.61649200 1
| # generated using pymatgen
data_Sr2HoCu3(PbO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82898200
_cell_length_b 3.82898200
_cell_length_c 15.99151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoCu3(PbO4)2
_chemical_formula_sum 'Sr2 Ho1 Cu3 Pb2 O8'
_cell_volume 234.45325104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.77928300 1.0
Sr Sr1 1 0.00000000 0.00000000 0.22071700 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.89669800 1.0
Cu Cu5 1 0.50000000 0.50000000 0.10330200 1.0
Pb Pb6 1 0.50000000 0.50000000 0.38746300 1.0
Pb Pb7 1 0.50000000 0.50000000 0.61253700 1.0
O O8 1 0.00000000 0.50000000 0.90962300 1.0
O O9 1 0.50000000 0.00000000 0.09037700 1.0
O O10 1 0.00000000 0.50000000 0.09037700 1.0
O O11 1 0.50000000 0.00000000 0.90962300 1.0
O O12 1 0.00000000 0.00000000 0.38350800 1.0
O O13 1 0.50000000 0.50000000 0.74927100 1.0
O O14 1 0.50000000 0.50000000 0.25072900 1.0
O O15 1 0.00000000 0.00000000 0.61649200 1.0
| [
[
0,
0,
12.461915783744999
],
[
0,
0,
3.529599216255
],
[
0,
0,
0
],
[
0,
0,
7.9957575
],
[
1.9144909999999997,
1.914491,
14.33955951747
],
[
1.9144909999999997,
1.914491,
1.6519554825300002
],
[
1.9144909999999997,
... | [
[
3.828982,
0,
2.344575275146415e-16
],
[
-2.344575275146415e-16,
3.828982,
2.344575275146415e-16
],
[
0,
0,
15.991515
]
] | [
38,
38,
67,
29,
29,
29,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.069524 | 0 | 0.028383 | 123 | 123 | [
"Cu",
"Ho",
"O",
"Pb",
"Sr"
] |
mp-1080689 | mp-1080689 | LuTe3 | # generated using pymatgen
data_LuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99928586
_cell_length_b 12.99928586
_cell_length_c 4.32301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.89499079
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe3
_chemical_formula_sum 'Lu2 Te6'
_cell_volume 239.09616839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.17028700 0.82971300 0.75000000 1
Lu Lu1 1 0.82971300 0.17028700 0.25000000 1
Te Te2 1 0.92451300 0.07548700 0.75000000 1
Te Te3 1 0.07548700 0.92451300 0.25000000 1
Te Te4 1 0.57559500 0.42440500 0.75000000 1
Te Te5 1 0.42440500 0.57559500 0.25000000 1
Te Te6 1 0.29303600 0.70696400 0.75000000 1
Te Te7 1 0.70696400 0.29303600 0.25000000 1
| # generated using pymatgen
data_LuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31449800
_cell_length_b 25.63807400
_cell_length_c 4.32301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe3
_chemical_formula_sum 'Lu4 Te12'
_cell_volume 478.19233673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.82971300 0.75000000 1.0
Lu Lu1 1 0.50000000 0.67028700 0.25000000 1.0
Lu Lu2 1 0.50000000 0.32971300 0.75000000 1.0
Lu Lu3 1 0.00000000 0.17028700 0.25000000 1.0
Te Te4 1 0.50000000 0.57548700 0.75000000 1.0
Te Te5 1 0.00000000 0.92451300 0.25000000 1.0
Te Te6 1 0.50000000 0.92440500 0.75000000 1.0
Te Te7 1 0.00000000 0.57559500 0.25000000 1.0
Te Te8 1 0.00000000 0.70696400 0.75000000 1.0
Te Te9 1 0.50000000 0.79303600 0.25000000 1.0
Te Te10 1 0.00000000 0.07548700 0.75000000 1.0
Te Te11 1 0.50000000 0.42451300 0.25000000 1.0
Te Te12 1 0.00000000 0.42440500 0.75000000 1.0
Te Te13 1 0.50000000 0.07559500 0.25000000 1.0
Te Te14 1 0.50000000 0.20696400 0.75000000 1.0
Te Te15 1 0.00000000 0.29303600 0.25000000 1.0
| [
[
0.7245154870616878,
3.2422627500000005,
4.305293843065695
],
[
3.5301574301996808,
1.0807542500000002,
7.977995261938658
],
[
3.933500422756059,
3.2422627500000005,
10.37478336862107
],
[
0.3211724945053094,
1.0807542500000002,
1.908505736383283
],
[... | [
[
4.254672917261366,
0,
-0.715996754995647
],
[
1.6550967571129085e-15,
4.323017,
2.6470844658547967e-16
],
[
0,
0,
12.99928586
]
] | [
71,
71,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.145361 | 0 | 0 | 63 | 63 | [
"Lu",
"Te"
] |
mp-1216742 | mp-1216742 | U3P2Se | # generated using pymatgen
data_U3P2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88422938
_cell_length_b 6.88422938
_cell_length_c 6.88422938
_cell_angle_alpha 146.51733427
_cell_angle_beta 131.85846476
_cell_angle_gamma 59.91093742
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3P2Se
_chemical_formula_sum 'U3 P2 Se1'
_cell_volume 132.84261960
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.50000000 1
U U1 1 0.17561900 0.67561900 0.50000000 1
U U2 1 0.82438100 0.32438100 0.50000000 1
P P3 1 0.66311400 0.66311400 0.00000000 1
P P4 1 0.33688600 0.33688600 0.00000000 1
Se Se5 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_U3P2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96602400
_cell_length_b 5.61566800
_cell_length_c 11.92918200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3P2Se
_chemical_formula_sum 'U6 P4 Se2'
_cell_volume 265.68523920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.32438100 1.0
U U2 1 0.50000000 0.00000000 0.17561900 1.0
U U3 1 0.50000000 0.00000000 0.50000000 1.0
U U4 1 0.50000000 0.00000000 0.82438100 1.0
U U5 1 0.00000000 0.50000000 0.67561900 1.0
P P6 1 0.00000000 0.00000000 0.33688600 1.0
P P7 1 0.50000000 0.50000000 0.16311400 1.0
P P8 1 0.50000000 0.50000000 0.83688600 1.0
P P9 1 0.00000000 0.00000000 0.66311400 1.0
Se Se10 1 0.00000000 0.00000000 0.00000000 1.0
Se Se11 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
3.453441787856968,
2.540421909661352,
4.596594252683438
],
[
0.664005394461729,
4.18855110861707,
2.207458328779534
],
[
2.4449543250741876,
0.8922927107056332,
1.243919613783212
],
[
1.047365004075577,
1.7116651509163485,
3.4819214084688737
],
[
... | [
[
3.797923856178019,
0,
-1.14241881719587
],
[
-0.6889641366421022,
5.080843819322704,
-2.290432620241385
],
[
0,
0,
6.884229380000001
]
] | [
92,
92,
92,
15,
15,
34
] | [
1,
1,
1
] | -1.076718 | 0 | 0 | 71 | 71 | [
"P",
"Se",
"U"
] |
mp-22656 | mp-22656 | GdInPt2 | # generated using pymatgen
data_GdInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61385283
_cell_length_b 4.61385283
_cell_length_c 9.10858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001191
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInPt2
_chemical_formula_sum 'Gd2 In2 Pt4'
_cell_volume 167.92256736
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.66666700 0.33333300 0.75000000 1
Gd Gd1 1 0.33333300 0.66666700 0.25000000 1
In In2 1 0.00000000 0.00000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Pt Pt4 1 0.66666700 0.33333300 0.09027600 1
Pt Pt5 1 0.33333300 0.66666700 0.90972400 1
Pt Pt6 1 0.33333300 0.66666700 0.59027600 1
Pt Pt7 1 0.66666700 0.33333300 0.40972400 1
| # generated using pymatgen
data_GdInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61385283
_cell_length_b 4.61385283
_cell_length_c 9.10858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdInPt2
_chemical_formula_sum 'Gd2 In2 Pt4'
_cell_volume 167.92258748
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.66666667 0.33333333 0.75000000 1.0
Gd Gd1 1 0.33333333 0.66666667 0.25000000 1.0
In In2 1 0.00000000 0.00000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.09027600 1.0
Pt Pt5 1 0.33333333 0.66666667 0.90972400 1.0
Pt Pt6 1 0.33333333 0.66666667 0.59027600 1.0
Pt Pt7 1 0.66666667 0.33333333 0.40972400 1.0
| [
[
-1.366711928922886e-16,
2.6638093332477437,
2.2771467500000004
],
[
2.306925999708047,
1.3319046666238719,
6.831440250000001
],
[
0,
0,
4.5542935
],
[
0,
0,
0
],
[
-1.366711928922886e-16,
2.6638093332477437,
8.286300199988
],
[
2.... | [
[
4.613851999416094,
0,
1.3069978985341392e-15
],
[
-2.3069259997080476,
3.9957139998716156,
2.825170049998228e-16
],
[
0,
0,
9.108587
]
] | [
64,
64,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.935307 | 0 | 0 | 194 | 194 | [
"Gd",
"In",
"Pt"
] |
mp-1104121 | mp-1104121 | Li2La2Si3 | # generated using pymatgen
data_Li2La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.66717401
_cell_length_b 9.66717401
_cell_length_c 6.91319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.03352214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2La2Si3
_chemical_formula_sum 'Li4 La4 Si6'
_cell_volume 292.97152253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.81269100 0.18730900 0.43907900 1
Li Li1 1 0.18730900 0.81269100 0.56092100 1
Li Li2 1 0.81269100 0.18730900 0.06092100 1
Li Li3 1 0.18730900 0.81269100 0.93907900 1
La La4 1 0.55240100 0.44759900 0.75000000 1
La La5 1 0.44759900 0.55240100 0.25000000 1
La La6 1 0.34037000 0.65963000 0.75000000 1
La La7 1 0.65963000 0.34037000 0.25000000 1
Si Si8 1 0.94306700 0.05693300 0.92362700 1
Si Si9 1 0.05693300 0.94306700 0.07637300 1
Si Si10 1 0.94306700 0.05693300 0.57637300 1
Si Si11 1 0.05693300 0.94306700 0.42362700 1
Si Si12 1 0.71976400 0.28023600 0.75000000 1
Si Si13 1 0.28023600 0.71976400 0.25000000 1
| # generated using pymatgen
data_Li2La2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50801400
_cell_length_b 18.80145801
_cell_length_c 6.91319200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2La2Si3
_chemical_formula_sum 'Li8 La8 Si12'
_cell_volume 585.94304533
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.68730900 0.43907900 1.0
Li Li1 1 0.00000000 0.81269100 0.56092100 1.0
Li Li2 1 0.50000000 0.68730900 0.06092100 1.0
Li Li3 1 0.00000000 0.81269100 0.93907900 1.0
Li Li4 1 0.00000000 0.18730900 0.43907900 1.0
Li Li5 1 0.50000000 0.31269100 0.56092100 1.0
Li Li6 1 0.00000000 0.18730900 0.06092100 1.0
Li Li7 1 0.50000000 0.31269100 0.93907900 1.0
La La8 1 0.50000000 0.94759900 0.75000000 1.0
La La9 1 0.00000000 0.55240100 0.25000000 1.0
La La10 1 0.00000000 0.65963000 0.75000000 1.0
La La11 1 0.50000000 0.84037000 0.25000000 1.0
La La12 1 0.00000000 0.44759900 0.75000000 1.0
La La13 1 0.50000000 0.05240100 0.25000000 1.0
La La14 1 0.50000000 0.15963000 0.75000000 1.0
La La15 1 0.00000000 0.34037000 0.25000000 1.0
Si Si16 1 0.50000000 0.55693300 0.92362700 1.0
Si Si17 1 0.00000000 0.94306700 0.07637300 1.0
Si Si18 1 0.50000000 0.55693300 0.57637300 1.0
Si Si19 1 0.00000000 0.94306700 0.42362700 1.0
Si Si20 1 0.50000000 0.78023600 0.75000000 1.0
Si Si21 1 0.00000000 0.71976400 0.25000000 1.0
Si Si22 1 0.00000000 0.05693300 0.92362700 1.0
Si Si23 1 0.50000000 0.44306700 0.07637300 1.0
Si Si24 1 0.00000000 0.05693300 0.57637300 1.0
Si Si25 1 0.50000000 0.44306700 0.42362700 1.0
Si Si26 1 0.00000000 0.28023600 0.75000000 1.0
Si Si27 1 0.50000000 0.21976400 0.25000000 1.0
| [
[
3.562646268099267,
3.035437430168,
5.191463116268061
],
[
0.8211186168314967,
3.8777545698319997,
3.424618288481285
],
[
3.5626462680992668,
0.42115856983199995,
5.191463116268061
],
[
0.821118616831497,
6.492033430167999,
3.424618288481285
],
[
... | [
[
4.383764884930763,
0,
-1.051092605250654
],
[
1.1117260636763324e-15,
6.913192,
4.2331092273455443e-16
],
[
0,
0,
9.66717401
]
] | [
3,
3,
3,
3,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.598438 | 0 | 0 | 63 | 63 | [
"La",
"Li",
"Si"
] |
mp-1209786 | mp-1209786 | Nd2MgPtO6 | # generated using pymatgen
data_Nd2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76395700
_cell_length_b 5.51087700
_cell_length_c 9.60708382
_cell_angle_alpha 55.26446254
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgPtO6
_chemical_formula_sum 'Nd4 Mg2 Pt2 O12'
_cell_volume 250.78080932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.43774300 0.23365400 0.74953500 1
Nd Nd1 1 0.56225700 0.76634600 0.25046500 1
Nd Nd2 1 0.93774300 0.76634600 0.75046500 1
Nd Nd3 1 0.06225700 0.23365400 0.24953500 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.03225500 0.34851800 0.75172800 1
O O9 1 0.96774500 0.65148200 0.24827200 1
O O10 1 0.53225500 0.65148200 0.74827200 1
O O11 1 0.46774500 0.34851800 0.25172800 1
O O12 1 0.70451300 0.85793400 0.94663400 1
O O13 1 0.29548700 0.14206600 0.05336600 1
O O14 1 0.20451300 0.14206600 0.55336600 1
O O15 1 0.79548700 0.85793400 0.44663400 1
O O16 1 0.20055600 0.75218600 0.94831700 1
O O17 1 0.79944400 0.24781400 0.05168300 1
O O18 1 0.70055600 0.24781400 0.55168300 1
O O19 1 0.29944400 0.75218600 0.44831700 1
| # generated using pymatgen
data_Nd2MgPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51087700
_cell_length_b 5.76395700
_cell_length_c 9.60708382
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73553746
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgPtO6
_chemical_formula_sum 'Nd4 Mg2 Pt2 O12'
_cell_volume 250.78080931
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.76634600 0.56225700 0.74953500 1.0
Nd Nd1 1 0.23365400 0.43774300 0.25046500 1.0
Nd Nd2 1 0.23365400 0.06225700 0.75046500 1.0
Nd Nd3 1 0.76634600 0.93774300 0.24953500 1.0
Mg Mg4 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.65148200 0.96774500 0.75172800 1.0
O O9 1 0.34851800 0.03225500 0.24827200 1.0
O O10 1 0.34851800 0.46774500 0.74827200 1.0
O O11 1 0.65148200 0.53225500 0.25172800 1.0
O O12 1 0.14206600 0.29548700 0.94663400 1.0
O O13 1 0.85793400 0.70451300 0.05336600 1.0
O O14 1 0.85793400 0.79548700 0.55336600 1.0
O O15 1 0.14206600 0.20451300 0.44663400 1.0
O O16 1 0.24781400 0.79944400 0.94831700 1.0
O O17 1 0.75218600 0.20055600 0.05168300 1.0
O O18 1 0.75218600 0.29944400 0.55168300 1.0
O O19 1 0.24781400 0.70055600 0.44831700 1.0
| [
[
5.418174586363071,
2.5231318290509996,
2.0027442563064075
],
[
0.09264234340635433,
3.2408251709490004,
5.918085633860956
],
[
2.8480508082910663,
5.405110329050999,
1.983401520394143
],
[
2.6627661214783584,
0.358846670949,
5.93742836977322
],
[
... | [
[
5.510816929769424,
0,
0.025730831616868653
],
[
-3.5294057452364907e-16,
5.763957,
3.5294057452364907e-16
],
[
0,
0,
7.895099058550494
]
] | [
60,
60,
60,
60,
12,
12,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.862193 | 2.0683 | 0 | 14 | 14 | [
"Mg",
"Nd",
"O",
"Pt"
] |
mp-985569 | mp-985569 | Sr2YCu3O7 | # generated using pymatgen
data_Sr2YCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73095000
_cell_length_b 3.89694700
_cell_length_c 11.54373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YCu3O7
_chemical_formula_sum 'Sr2 Y1 Cu3 O7'
_cell_volume 167.83796355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.82128400 1
Sr Sr1 1 0.50000000 0.00000000 0.17871600 1
Y Y2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.65282300 1
Cu Cu5 1 0.00000000 0.50000000 0.34717700 1
O O6 1 0.50000000 0.50000000 0.62260700 1
O O7 1 0.50000000 0.50000000 0.37739300 1
O O8 1 0.00000000 0.50000000 0.83745600 1
O O9 1 0.00000000 0.50000000 0.16254400 1
O O10 1 0.00000000 0.00000000 0.00000000 1
O O11 1 0.00000000 0.00000000 0.62853300 1
O O12 1 0.00000000 0.00000000 0.37146700 1
| # generated using pymatgen
data_Sr2YCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73095000
_cell_length_b 3.89694700
_cell_length_c 11.54373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YCu3O7
_chemical_formula_sum 'Sr2 Y1 Cu3 O7'
_cell_volume 167.83796355
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.82128400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.17871600 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.65282300 1.0
Cu Cu5 1 0.00000000 0.50000000 0.34717700 1.0
O O6 1 0.50000000 0.50000000 0.62260700 1.0
O O7 1 0.50000000 0.50000000 0.37739300 1.0
O O8 1 0.00000000 0.50000000 0.83745600 1.0
O O9 1 0.00000000 0.50000000 0.16254400 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.00000000 0.00000000 0.62853300 1.0
O O12 1 0.00000000 0.00000000 0.37146700 1.0
| [
[
1.865475,
0,
9.480683213172
],
[
1.865475,
0,
2.063049786828
],
[
1.865475,
0,
5.7718665
],
[
-1.1930959174992202e-16,
1.9484735,
1.1930959174992202e-16
],
[
-1.1930959174992202e-16,
1.9484735,
7.536014408259001
],
[
-1.1930959174... | [
[
3.73095,
0,
2.2845479876394087e-16
],
[
-2.3861918349984404e-16,
3.896947,
2.3861918349984404e-16
],
[
0,
0,
11.543733
]
] | [
38,
38,
39,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.217327 | 0 | 0.022087 | 47 | 47 | [
"Cu",
"O",
"Sr",
"Y"
] |
mp-554883 | mp-554883 | Al(HO)3 | # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03957900
_cell_length_b 5.09405100
_cell_length_c 5.35956717
_cell_angle_alpha 105.95954051
_cell_angle_beta 98.89443058
_cell_angle_gamma 119.00328022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 108.70299827
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.17151600 0.33399300 0.00215800 1
Al Al1 1 0.82848400 0.66600700 0.99784200 1
H H2 1 0.58598500 0.91391400 0.79779800 1
H H3 1 0.08907800 0.63090200 0.40684000 1
H H4 1 0.41401500 0.08608600 0.20220200 1
H H5 1 0.91092200 0.36909800 0.59316000 1
H H6 1 0.66271400 0.78195200 0.41409500 1
H H7 1 0.33728600 0.21804800 0.58590500 1
O O8 1 0.22614500 0.09650900 0.21017300 1
O O9 1 0.04183200 0.52434700 0.78408000 1
O O10 1 0.95816800 0.47565300 0.21592000 1
O O11 1 0.41506200 0.26664800 0.78444500 1
O O12 1 0.77385500 0.90349100 0.78982700 1
O O13 1 0.58493800 0.73335200 0.21555500 1
| # generated using pymatgen
data_Al(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03957900
_cell_length_b 5.09405100
_cell_length_c 5.35956717
_cell_angle_alpha 105.95954051
_cell_angle_beta 98.89443058
_cell_angle_gamma 119.00328022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(HO)3
_chemical_formula_sum 'Al2 H6 O6'
_cell_volume 108.70299830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.17151600 0.33399300 0.00215800 1.0
Al Al1 1 0.82848400 0.66600700 0.99784200 1.0
H H2 1 0.58598500 0.91391400 0.79779800 1.0
H H3 1 0.08907800 0.63090200 0.40684000 1.0
H H4 1 0.41401500 0.08608600 0.20220200 1.0
H H5 1 0.91092200 0.36909800 0.59316000 1.0
H H6 1 0.66271400 0.78195200 0.41409500 1.0
H H7 1 0.33728600 0.21804800 0.58590500 1.0
O O8 1 0.22614500 0.09650900 0.21017300 1.0
O O9 1 0.04183200 0.52434700 0.78408000 1.0
O O10 1 0.95816800 0.47565300 0.21592000 1.0
O O11 1 0.41506200 0.26664800 0.78444500 1.0
O O12 1 0.77385500 0.90349100 0.78982700 1.0
O O13 1 0.58493800 0.73335200 0.21555500 1.0
| [
[
-0.054205807213560095,
1.3605327522775414,
-0.5898859740576389
],
[
2.3140242145113916,
2.7130039753710666,
3.7696093308674814
],
[
0.43252854861086476,
3.7228622449122497,
2.539181593711868
],
[
-1.272005583021261,
2.570002468546962,
1.2274029990574729
... | [
[
4.9789775569599675,
0,
-0.7791912374571258
],
[
-2.7191591496621363,
4.073536727648608,
-1.400652575733032
],
[
0,
0,
5.35956717
]
] | [
13,
13,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.031343 | 4.9269 | 0.029964 | 2 | 2 | [
"Al",
"H",
"O"
] |
mp-1205703 | mp-1205703 | TmSiRu2C | # generated using pymatgen
data_TmSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89132188
_cell_length_b 5.89132188
_cell_length_c 7.12823900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.79098950
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiRu2C
_chemical_formula_sum 'Tm2 Si2 Ru4 C2'
_cell_volume 149.61158652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.54569800 0.45430200 0.25000000 1
Tm Tm1 1 0.45430200 0.54569800 0.75000000 1
Si Si2 1 0.26759200 0.73240800 0.25000000 1
Si Si3 1 0.73240800 0.26759200 0.75000000 1
Ru Ru4 1 0.83676300 0.16323700 0.05586800 1
Ru Ru5 1 0.16323700 0.83676300 0.94413200 1
Ru Ru6 1 0.16323700 0.83676300 0.55586800 1
Ru Ru7 1 0.83676300 0.16323700 0.44413200 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
| # generated using pymatgen
data_TmSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75906200
_cell_length_b 11.16692200
_cell_length_c 7.12823900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiRu2C
_chemical_formula_sum 'Tm4 Si4 Ru8 C4'
_cell_volume 299.22317280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.45430200 0.75000000 1.0
Tm Tm1 1 0.50000000 0.04569800 0.25000000 1.0
Tm Tm2 1 0.50000000 0.95430200 0.75000000 1.0
Tm Tm3 1 0.00000000 0.54569800 0.25000000 1.0
Si Si4 1 0.50000000 0.23240800 0.75000000 1.0
Si Si5 1 0.00000000 0.26759200 0.25000000 1.0
Si Si6 1 0.00000000 0.73240800 0.75000000 1.0
Si Si7 1 0.50000000 0.76759200 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16323700 0.94413200 1.0
Ru Ru9 1 0.50000000 0.33676300 0.05586800 1.0
Ru Ru10 1 0.50000000 0.33676300 0.44413200 1.0
Ru Ru11 1 0.00000000 0.16323700 0.55586800 1.0
Ru Ru12 1 0.50000000 0.66323700 0.94413200 1.0
Ru Ru13 1 0.00000000 0.83676300 0.05586800 1.0
Ru Ru14 1 0.00000000 0.83676300 0.44413200 1.0
Ru Ru15 1 0.50000000 0.66323700 0.55586800 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
-1.2401038633815496e-15,
5.073154996702151,
5.3461792500000005
],
[
1.8795309991200988,
0.5103060013807883,
1.7820597500000006
],
[
1.8795309991200984,
2.595282007284919,
5.3461792500000005
],
[
-7.99299258425714e-16,
2.9881789907980205,
1.78205975000000... | [
[
3.759061998240198,
0,
1.0648555984850091e-15
],
[
-1.8795309991201004,
5.5834609980829395,
3.6073942415443836e-16
],
[
0,
0,
7.128239
]
] | [
69,
69,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.593574 | 0 | 0 | 63 | 63 | [
"C",
"Ru",
"Si",
"Tm"
] |
mp-865997 | mp-865997 | YbPrZn2 | # generated using pymatgen
data_YbPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19003367
_cell_length_b 5.19003367
_cell_length_c 5.19003367
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrZn2
_chemical_formula_sum 'Yb1 Pr1 Zn2'
_cell_volume 98.85429135
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_YbPrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33981601
_cell_length_b 7.33981601
_cell_length_c 7.33981601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPrZn2
_chemical_formula_sum 'Yb4 Pr4 Zn8'
_cell_volume 395.41716627
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
2.9964673364777212,
2.1188223732273888,
5.19003367
],
[
4.494701004716582,
3.178233559841084,
7.785050505
],
[
1.4982336682388604,
1.0594111866136937,
2.5950168349999996
]
] | [
[
4.494701004716583,
0,
2.5950168349999996
],
[
1.4982336682388597,
4.237644746454778,
2.595016834999999
],
[
0,
0,
5.19003367
]
] | [
70,
59,
30,
30
] | [
1,
1,
1
] | -0.335755 | 0 | 0 | 225 | 225 | [
"Yb",
"Pr",
"Zn"
] |
mp-1216394 | mp-1216394 | VCr | # generated using pymatgen
data_VCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53305848
_cell_length_b 2.53305848
_cell_length_c 4.08625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.57961262
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCr
_chemical_formula_sum 'V1 Cr1'
_cell_volume 24.70292548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_VCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92101000
_cell_length_b 4.13923201
_cell_length_c 4.08625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VCr
_chemical_formula_sum 'V2 Cr2'
_cell_volume 49.40585112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.00000000 0.50000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
0.8420945976880788,
1.1932944105209446,
2.043128
],
[
0,
0,
0
]
] | [
[
2.53305848,
0,
1.5510509797925298e-16
],
[
-0.8488692846238421,
2.3865888210418893,
1.5510509797925298e-16
],
[
0,
0,
4.086256
]
] | [
23,
24
] | [
1,
1,
1
] | -0.04156 | 0 | 0 | 65 | 65 | [
"Cr",
"V"
] |
mp-865652 | mp-865652 | TiMn2Si | # generated using pymatgen
data_TiMn2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09557520
_cell_length_b 4.09557520
_cell_length_c 4.09557520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2Si
_chemical_formula_sum 'Ti1 Mn2 Si1'
_cell_volume 48.57689116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.74999900 0.74999900 0.74999900 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000100 0.50000100 0.50000100 1
Si Si3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_TiMn2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79201799
_cell_length_b 5.79201799
_cell_length_c 5.79201799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiMn2Si
_chemical_formula_sum 'Ti4 Mn8 Si4'
_cell_volume 194.30756400
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn5 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn10 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.25000000 0.25000000 0.75000000 1.0
Si Si12 1 0.00000000 0.00000000 0.50000000 1.0
Si Si13 1 0.00000000 0.50000000 0.00000000 1.0
Si Si14 1 0.50000000 0.00000000 0.00000000 1.0
Si Si15 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
1.1822812637773992,
0.8360091309562453,
2.0477876
],
[
0,
0,
0
],
[
2.3645909025321323,
1.6720082298430456,
4.0955752
],
[
3.546872166309532,
2.50801736079929,
6.1433628
]
] | [
[
3.546872166309533,
0,
2.0477876000000004
],
[
1.1822907221031764,
3.3440231477323867,
2.047787600000001
],
[
0,
0,
4.095575199999999
]
] | [
22,
25,
25,
14
] | [
1,
1,
1
] | -0.506965 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Si"
] |
mp-1102700 | mp-1102700 | TmGeIr | # generated using pymatgen
data_TmGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28350100
_cell_length_b 6.77027200
_cell_length_c 7.62508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeIr
_chemical_formula_sum 'Tm4 Ge4 Ir4'
_cell_volume 221.13099602
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50642100 0.69433800 1
Tm Tm1 1 0.25000000 0.00642100 0.80566200 1
Tm Tm2 1 0.75000000 0.49357900 0.30566200 1
Tm Tm3 1 0.75000000 0.99357900 0.19433800 1
Ge Ge4 1 0.25000000 0.78768300 0.38857200 1
Ge Ge5 1 0.25000000 0.28768300 0.11142800 1
Ge Ge6 1 0.75000000 0.21231700 0.61142800 1
Ge Ge7 1 0.75000000 0.71231700 0.88857200 1
Ir Ir8 1 0.25000000 0.16139900 0.43633500 1
Ir Ir9 1 0.25000000 0.66139900 0.06366500 1
Ir Ir10 1 0.75000000 0.83860100 0.56366500 1
Ir Ir11 1 0.75000000 0.33860100 0.93633500 1
| # generated using pymatgen
data_TmGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28350100
_cell_length_b 6.77027200
_cell_length_c 7.62508400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGeIr
_chemical_formula_sum 'Tm4 Ge4 Ir4'
_cell_volume 221.13099602
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.25000000 0.50642100 0.30566200 1.0
Tm Tm1 1 0.25000000 0.00642100 0.19433800 1.0
Tm Tm2 1 0.75000000 0.49357900 0.69433800 1.0
Tm Tm3 1 0.75000000 0.99357900 0.80566200 1.0
Ge Ge4 1 0.25000000 0.78768300 0.61142800 1.0
Ge Ge5 1 0.25000000 0.28768300 0.88857200 1.0
Ge Ge6 1 0.75000000 0.21231700 0.38857200 1.0
Ge Ge7 1 0.75000000 0.71231700 0.11142800 1.0
Ir Ir8 1 0.25000000 0.16139900 0.56366500 1.0
Ir Ir9 1 0.25000000 0.66139900 0.93633500 1.0
Ir Ir10 1 0.75000000 0.83860100 0.43633500 1.0
Ir Ir11 1 0.75000000 0.33860100 0.06366500 1.0
| [
[
1.0708752499999998,
3.428607916512,
5.294385574392001
],
[
1.07087525,
0.043471916512,
6.143240425608
],
[
3.21262575,
3.3416640834880003,
2.3306984256080003
],
[
3.2126257499999995,
6.726800083488,
1.4818435743920007
],
[
1.0708752499999998,
... | [
[
4.283501,
0,
2.6228878943972435e-16
],
[
-4.1455959670784747e-16,
6.770272,
4.1455959670784747e-16
],
[
0,
0,
7.625084
]
] | [
69,
69,
69,
69,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.955617 | 0 | 0 | 62 | 62 | [
"Ge",
"Ir",
"Tm"
] |
mp-756344 | mp-756344 | Li4ZrO4 | # generated using pymatgen
data_Li4ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58378218
_cell_length_b 5.58378218
_cell_length_c 6.46217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.89577988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4ZrO4
_chemical_formula_sum 'Li8 Zr2 O8'
_cell_volume 200.41602219
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.84349600 0.15650400 0.00000000 1
Li Li1 1 0.84349600 0.15650400 0.50000000 1
Li Li2 1 0.88186500 0.59855000 0.25000000 1
Li Li3 1 0.40145000 0.11813500 0.75000000 1
Li Li4 1 0.59855000 0.88186500 0.25000000 1
Li Li5 1 0.11813500 0.40145000 0.75000000 1
Li Li6 1 0.15650400 0.84349600 0.00000000 1
Li Li7 1 0.15650400 0.84349600 0.50000000 1
Zr Zr8 1 0.65426700 0.65426700 0.75000000 1
Zr Zr9 1 0.34573300 0.34573300 0.25000000 1
O O10 1 0.69057500 0.27320400 0.25000000 1
O O11 1 0.72679600 0.30942500 0.75000000 1
O O12 1 0.20195200 0.20195200 0.51103600 1
O O13 1 0.20195200 0.20195200 0.98896400 1
O O14 1 0.79804800 0.79804800 0.01103600 1
O O15 1 0.79804800 0.79804800 0.48896400 1
O O16 1 0.27320400 0.69057500 0.25000000 1
O O17 1 0.30942500 0.72679600 0.75000000 1
| # generated using pymatgen
data_Li4ZrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48010400
_cell_length_b 8.29231800
_cell_length_c 6.46217700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4ZrO4
_chemical_formula_sum 'Li16 Zr4 O16'
_cell_volume 400.83204461
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.34349600 0.00000000 1.0
Li Li1 1 0.50000000 0.34349600 0.50000000 1.0
Li Li2 1 0.74020750 0.14165750 0.25000000 1.0
Li Li3 1 0.25979250 0.14165750 0.75000000 1.0
Li Li4 1 0.74020750 0.85834250 0.25000000 1.0
Li Li5 1 0.25979250 0.85834250 0.75000000 1.0
Li Li6 1 0.50000000 0.65650400 0.00000000 1.0
Li Li7 1 0.50000000 0.65650400 0.50000000 1.0
Li Li8 1 0.00000000 0.84349600 0.00000000 1.0
Li Li9 1 0.00000000 0.84349600 0.50000000 1.0
Li Li10 1 0.24020750 0.64165750 0.25000000 1.0
Li Li11 1 0.75979250 0.64165750 0.75000000 1.0
Li Li12 1 0.24020750 0.35834250 0.25000000 1.0
Li Li13 1 0.75979250 0.35834250 0.75000000 1.0
Li Li14 1 0.00000000 0.15650400 0.00000000 1.0
Li Li15 1 0.00000000 0.15650400 0.50000000 1.0
Zr Zr16 1 0.65426700 0.00000000 0.75000000 1.0
Zr Zr17 1 0.34573300 0.00000000 0.25000000 1.0
Zr Zr18 1 0.15426700 0.50000000 0.75000000 1.0
Zr Zr19 1 0.84573300 0.50000000 0.25000000 1.0
O O20 1 0.48188950 0.20868550 0.25000000 1.0
O O21 1 0.51811050 0.20868550 0.75000000 1.0
O O22 1 0.20195200 0.00000000 0.51103600 1.0
O O23 1 0.20195200 0.00000000 0.98896400 1.0
O O24 1 0.79804800 0.00000000 0.01103600 1.0
O O25 1 0.79804800 0.00000000 0.48896400 1.0
O O26 1 0.48188950 0.79131450 0.25000000 1.0
O O27 1 0.51811050 0.79131450 0.75000000 1.0
O O28 1 0.98188950 0.70868550 0.25000000 1.0
O O29 1 0.01811050 0.70868550 0.75000000 1.0
O O30 1 0.70195200 0.50000000 0.51103600 1.0
O O31 1 0.70195200 0.50000000 0.98896400 1.0
O O32 1 0.29804800 0.50000000 0.01103600 1.0
O O33 1 0.29804800 0.50000000 0.48896400 1.0
O O34 1 0.98188950 0.29131450 0.25000000 1.0
O O35 1 0.01811050 0.29131450 0.75000000 1.0
| [
[
0.39008696084482103,
4.684984389778799,
6.462177
],
[
0.39008696084482103,
4.684984389778799,
3.2310885000000003
],
[
2.8363685365195552,
4.8980952593637435,
4.84663275
],
[
0.42938362737029334,
2.2297521070363087,
1.6155442500000008
],
[
4.58083... | [
[
5.58378218,
0,
3.419080486936515e-16
],
[
-0.5735620387694773,
5.554246125386248,
3.419080486936515e-16
],
[
0,
0,
6.462177
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.694441 | 4.323 | 0.037005 | 63 | 63 | [
"Li",
"O",
"Zr"
] |
mp-1185504 | mp-1185504 | LuTe | # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03137151
_cell_length_b 4.03137151
_cell_length_c 3.97872400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999198
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe
_chemical_formula_sum 'Lu1 Te1'
_cell_volume 55.99898113
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333300 0.66666700 0.50000000 1
Te Te1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_LuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03137151
_cell_length_b 4.03137151
_cell_length_c 3.97872400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTe
_chemical_formula_sum 'Lu1 Te1'
_cell_volume 55.99897656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.33333333 0.66666667 0.50000000 1.0
Te Te1 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
1.989362000000001,
2.3275136145994866,
-3.2579464984948414e-7
],
[
0,
0,
0
]
] | [
[
3.978724,
0,
2.436265805645377e-16
],
[
1.3366568656772875e-15,
3.4912704218992294,
-2.0156862436919747
],
[
0,
0,
4.03137151
]
] | [
71,
52
] | [
1,
1,
1
] | -1.340683 | 0 | 0 | 187 | 187 | [
"Lu",
"Te"
] |
mp-1079839 | mp-1079839 | Ba2GdMoO6 | # generated using pymatgen
data_Ba2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04221100
_cell_length_b 6.05383953
_cell_length_c 6.05822619
_cell_angle_alpha 119.57834519
_cell_angle_beta 119.48028717
_cell_angle_gamma 90.66726266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdMoO6
_chemical_formula_sum 'Ba2 Gd1 Mo1 O6'
_cell_volume 158.00130671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25328200 0.75169100 0.50266500 1
Ba Ba1 1 0.74671800 0.24830900 0.49733500 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.72370400 0.73477400 0.47364500 1
O O5 1 0.27629600 0.26522600 0.52635500 1
O O6 1 0.75892900 0.28692600 0.00894200 1
O O7 1 0.24107100 0.71307400 0.99105800 1
O O8 1 0.71337600 0.75996800 0.01304400 1
O O9 1 0.28662400 0.24003200 0.98695600 1
| # generated using pymatgen
data_Ba2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04221100
_cell_length_b 6.05383953
_cell_length_c 6.05822619
_cell_angle_alpha 119.57834519
_cell_angle_beta 119.48028717
_cell_angle_gamma 90.66726266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdMoO6
_chemical_formula_sum 'Ba2 Gd1 Mo1 O6'
_cell_volume 158.00130681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25328200 0.75169100 0.50266500 1.0
Ba Ba1 1 0.74671800 0.24830900 0.49733500 1.0
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.72370400 0.73477400 0.47364500 1.0
O O5 1 0.27629600 0.26522600 0.52635500 1.0
O O6 1 0.75892900 0.28692600 0.00894200 1.0
O O7 1 0.24107100 0.71307400 0.99105800 1.0
O O8 1 0.71337600 0.75996800 0.01304400 1.0
O O9 1 0.28662400 0.24003200 0.98695600 1.0
| [
[
0.001516014595033543,
3.727154348154222,
0.045875296813932855
],
[
3.488076890549788,
1.231205334420429,
0.05057820367099732
],
[
0,
0,
0
],
[
1.7447964525724107,
2.4791798412873254,
-2.9808863447575353
],
[
2.505835087223308,
3.6432737774041... | [
[
5.259896121189992,
0,
-2.9735175403571272
],
[
-1.7703032160451702,
4.958359682574651,
-2.988255149157943
],
[
0,
0,
6.05822619
]
] | [
56,
56,
64,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.040583 | 0.9385 | 0 | 2 | 2 | [
"Ba",
"Gd",
"Mo",
"O"
] |
mp-1222825 | mp-1222825 | Lu4Zr3O12 | # generated using pymatgen
data_Lu4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33403400
_cell_length_b 6.33871205
_cell_length_c 6.39313581
_cell_angle_alpha 99.46779184
_cell_angle_beta 98.96779147
_cell_angle_gamma 99.62327626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Zr3O12
_chemical_formula_sum 'Lu4 Zr3 O12'
_cell_volume 245.14474931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.39129300 0.69684800 0.86315100 1
Lu Lu1 1 0.68867700 0.86105600 0.39027300 1
Lu Lu2 1 0.60870700 0.30315200 0.13684900 1
Lu Lu3 1 0.31132300 0.13894400 0.60972700 1
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1
Zr Zr5 1 0.85455500 0.39146800 0.68179400 1
Zr Zr6 1 0.14544500 0.60853200 0.31820600 1
O O7 1 0.04423700 0.67647100 0.90573200 1
O O8 1 0.68229000 0.92457800 0.05926700 1
O O9 1 0.91827100 0.07205100 0.68441900 1
O O10 1 0.95576300 0.32352900 0.09426800 1
O O11 1 0.31771000 0.07542200 0.94073300 1
O O12 1 0.08172900 0.92794900 0.31558100 1
O O13 1 0.58772300 0.18358500 0.43335000 1
O O14 1 0.17433600 0.42734100 0.57281700 1
O O15 1 0.41661000 0.57668200 0.17883000 1
O O16 1 0.41227700 0.81641500 0.56665000 1
O O17 1 0.82566400 0.57265900 0.42718300 1
O O18 1 0.58339000 0.42331800 0.82117000 1
| # generated using pymatgen
data_Lu4Zr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33403400
_cell_length_b 6.33871205
_cell_length_c 6.39313581
_cell_angle_alpha 99.46779184
_cell_angle_beta 98.96779147
_cell_angle_gamma 99.62327626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu4Zr3O12
_chemical_formula_sum 'Lu4 Zr3 O12'
_cell_volume 245.14474957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.39129300 0.69684800 0.86315100 1.0
Lu Lu1 1 0.68867700 0.86105600 0.39027300 1.0
Lu Lu2 1 0.60870700 0.30315200 0.13684900 1.0
Lu Lu3 1 0.31132300 0.13894400 0.60972700 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.85455500 0.39146800 0.68179400 1.0
Zr Zr6 1 0.14544500 0.60853200 0.31820600 1.0
O O7 1 0.04423700 0.67647100 0.90573200 1.0
O O8 1 0.68229000 0.92457800 0.05926700 1.0
O O9 1 0.91827100 0.07205100 0.68441900 1.0
O O10 1 0.95576300 0.32352900 0.09426800 1.0
O O11 1 0.31771000 0.07542200 0.94073300 1.0
O O12 1 0.08172900 0.92794900 0.31558100 1.0
O O13 1 0.58772300 0.18358500 0.43335000 1.0
O O14 1 0.17433600 0.42734100 0.57281700 1.0
O O15 1 0.41661000 0.57668200 0.17883000 1.0
O O16 1 0.41227700 0.81641500 0.56665000 1.0
O O17 1 0.82566400 0.57265900 0.42718300 1.0
O O18 1 0.58339000 0.42331800 0.82117000 1.0
| [
[
1.5859609960178378,
4.270785989618,
4.405314880248565
],
[
3.243402427751717,
5.277170776233148,
0.917305690392312
],
[
3.4333527078287283,
1.8579336014807761,
-0.04219804367152518
],
[
1.7759112760948494,
0.8515488148656285,
3.4458111461847283
],
[
... | [
[
6.256607549803584,
0,
-0.9873442565269691
],
[
-1.2372938459570177,
6.128719591098776,
-1.042674716895991
],
[
0,
0,
6.39313581
]
] | [
71,
71,
71,
71,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.991992 | 4.1179 | 0 | 2 | 2 | [
"Lu",
"O",
"Zr"
] |
mp-1188179 | mp-1188179 | Er2Al3Ge4 | # generated using pymatgen
data_Er2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94741254
_cell_length_b 7.94741254
_cell_length_c 7.86761400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.66302697
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Ge4
_chemical_formula_sum 'Er4 Al6 Ge8'
_cell_volume 347.29241117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.11376600 0.88623400 0.41789200 1
Er Er1 1 0.88623400 0.11376600 0.58210800 1
Er Er2 1 0.38623400 0.61376600 0.91789200 1
Er Er3 1 0.61376600 0.38623400 0.08210800 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.50000000 1
Al Al6 1 0.03266700 0.46733300 0.25000000 1
Al Al7 1 0.46733300 0.03266700 0.75000000 1
Al Al8 1 0.96733300 0.53266700 0.75000000 1
Al Al9 1 0.53266700 0.96733300 0.25000000 1
Ge Ge10 1 0.20436100 0.29563900 0.25000000 1
Ge Ge11 1 0.29563900 0.20436100 0.75000000 1
Ge Ge12 1 0.79563900 0.70436100 0.75000000 1
Ge Ge13 1 0.70436100 0.79563900 0.25000000 1
Ge Ge14 1 0.18449700 0.81550300 0.05155500 1
Ge Ge15 1 0.81550300 0.18449700 0.94844500 1
Ge Ge16 1 0.31550300 0.68449700 0.55155500 1
Ge Ge17 1 0.68449700 0.31550300 0.44844500 1
| # generated using pymatgen
data_Er2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99761800
_cell_length_b 14.71985199
_cell_length_c 7.86761400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Al3Ge4
_chemical_formula_sum 'Er8 Al12 Ge16'
_cell_volume 694.58482160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.88623400 0.41789200 1.0
Er Er1 1 0.50000000 0.61376600 0.58210800 1.0
Er Er2 1 0.00000000 0.61376600 0.91789200 1.0
Er Er3 1 0.50000000 0.88623400 0.08210800 1.0
Er Er4 1 0.50000000 0.38623400 0.41789200 1.0
Er Er5 1 0.00000000 0.11376600 0.58210800 1.0
Er Er6 1 0.50000000 0.11376600 0.91789200 1.0
Er Er7 1 0.00000000 0.38623400 0.08210800 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.50000000 0.00000000 0.50000000 1.0
Al Al10 1 0.75000000 0.71733300 0.25000000 1.0
Al Al11 1 0.25000000 0.78266700 0.75000000 1.0
Al Al12 1 0.75000000 0.78266700 0.75000000 1.0
Al Al13 1 0.25000000 0.71733300 0.25000000 1.0
Al Al14 1 0.50000000 0.50000000 0.00000000 1.0
Al Al15 1 0.00000000 0.50000000 0.50000000 1.0
Al Al16 1 0.25000000 0.21733300 0.25000000 1.0
Al Al17 1 0.75000000 0.28266700 0.75000000 1.0
Al Al18 1 0.25000000 0.28266700 0.75000000 1.0
Al Al19 1 0.75000000 0.21733300 0.25000000 1.0
Ge Ge20 1 0.75000000 0.54563900 0.25000000 1.0
Ge Ge21 1 0.25000000 0.95436100 0.75000000 1.0
Ge Ge22 1 0.75000000 0.95436100 0.75000000 1.0
Ge Ge23 1 0.25000000 0.54563900 0.25000000 1.0
Ge Ge24 1 0.00000000 0.81550300 0.05155500 1.0
Ge Ge25 1 0.50000000 0.68449700 0.94844500 1.0
Ge Ge26 1 0.00000000 0.68449700 0.55155500 1.0
Ge Ge27 1 0.50000000 0.81550300 0.44844500 1.0
Ge Ge28 1 0.25000000 0.04563900 0.25000000 1.0
Ge Ge29 1 0.75000000 0.45436100 0.75000000 1.0
Ge Ge30 1 0.25000000 0.45436100 0.75000000 1.0
Ge Ge31 1 0.75000000 0.04563900 0.25000000 1.0
Ge Ge32 1 0.50000000 0.31550300 0.05155500 1.0
Ge Ge33 1 0.00000000 0.18449700 0.94844500 1.0
Ge Ge34 1 0.50000000 0.18449700 0.55155500 1.0
Ge Ge35 1 0.00000000 0.31550300 0.44844500 1.0
| [
[
0.6318863587809672,
3.2878129496879995,
1.5508279592201977
],
[
4.922377294515862,
4.579801050312,
4.133494458677565
],
[
2.145245467867449,
7.221619949688,
5.265039519728685
],
[
3.409018185429381,
0.645994050312,
0.4192828981690772
],
[
0,
... | [
[
5.55426365329683,
0,
-2.2630901221022404
],
[
1.2652088272312999e-15,
7.867614,
4.817524151013452e-16
],
[
0,
0,
7.947412540000001
]
] | [
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.412034 | 0 | 0.019733 | 64 | 64 | [
"Al",
"Er",
"Ge"
] |
mp-1223761 | mp-1223761 | La2Ga7Au | # generated using pymatgen
data_La2Ga7Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46923000
_cell_length_b 4.46923000
_cell_length_c 10.62646800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga7Au
_chemical_formula_sum 'La2 Ga7 Au1'
_cell_volume 212.25325028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.99808300 1
La La1 1 0.50000000 0.50000000 0.49429400 1
Ga Ga2 1 0.00000000 0.50000000 0.24985300 1
Ga Ga3 1 0.50000000 0.00000000 0.74973600 1
Ga Ga4 1 0.50000000 0.00000000 0.24985300 1
Ga Ga5 1 0.00000000 0.50000000 0.74973600 1
Ga Ga6 1 0.00000000 0.00000000 0.61942600 1
Ga Ga7 1 0.00000000 0.00000000 0.38312100 1
Ga Ga8 1 0.50000000 0.50000000 0.88414200 1
Au Au9 1 0.50000000 0.50000000 0.12175700 1
| # generated using pymatgen
data_La2Ga7Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46923000
_cell_length_b 4.46923000
_cell_length_c 10.62646800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ga7Au
_chemical_formula_sum 'La2 Ga7 Au1'
_cell_volume 212.25325028
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.99808300 1.0
La La1 1 0.50000000 0.50000000 0.49429400 1.0
Ga Ga2 1 0.00000000 0.50000000 0.24985300 1.0
Ga Ga3 1 0.50000000 0.00000000 0.74973600 1.0
Ga Ga4 1 0.50000000 0.00000000 0.24985300 1.0
Ga Ga5 1 0.00000000 0.50000000 0.74973600 1.0
Ga Ga6 1 0.00000000 0.00000000 0.61942600 1.0
Ga Ga7 1 0.00000000 0.00000000 0.38312100 1.0
Ga Ga8 1 0.50000000 0.50000000 0.88414200 1.0
Au Au9 1 0.50000000 0.50000000 0.12175700 1.0
| [
[
0,
0,
10.606097060844
],
[
2.234615,
2.234615,
5.252599373592
],
[
-1.3683070535383312e-16,
2.234615,
2.655054909204
],
[
2.234615,
0,
7.967045612447999
],
[
2.234615,
0,
2.655054909204
],
[
-1.3683070535383312e-16,
2.234615,
... | [
[
4.46923,
0,
2.7366141070766625e-16
],
[
-2.7366141070766625e-16,
4.46923,
2.7366141070766625e-16
],
[
0,
0,
10.626468
]
] | [
57,
57,
31,
31,
31,
31,
31,
31,
31,
79
] | [
1,
1,
1
] | -0.588828 | 0 | 0 | 99 | 99 | [
"Au",
"Ga",
"La"
] |
mp-1219106 | mp-1219106 | SmY(MnGe)4 | # generated using pymatgen
data_SmY(MnGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96785300
_cell_length_b 3.96785300
_cell_length_c 10.87382100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY(MnGe)4
_chemical_formula_sum 'Sm1 Y1 Mn4 Ge4'
_cell_volume 171.19588754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.50000000 0.50000000 0.50000000 1
Mn Mn2 1 0.00000000 0.50000000 0.25103500 1
Mn Mn3 1 0.50000000 0.00000000 0.74896500 1
Mn Mn4 1 0.50000000 0.00000000 0.25103500 1
Mn Mn5 1 0.00000000 0.50000000 0.74896500 1
Ge Ge6 1 0.50000000 0.50000000 0.12190700 1
Ge Ge7 1 0.00000000 0.00000000 0.62009300 1
Ge Ge8 1 0.00000000 0.00000000 0.37990700 1
Ge Ge9 1 0.50000000 0.50000000 0.87809300 1
| # generated using pymatgen
data_SmY(MnGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96785300
_cell_length_b 3.96785300
_cell_length_c 10.87382100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmY(MnGe)4
_chemical_formula_sum 'Sm1 Y1 Mn4 Ge4'
_cell_volume 171.19588754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.25103500 1.0
Mn Mn3 1 0.50000000 0.00000000 0.74896500 1.0
Mn Mn4 1 0.50000000 0.00000000 0.25103500 1.0
Mn Mn5 1 0.00000000 0.50000000 0.74896500 1.0
Ge Ge6 1 0.50000000 0.50000000 0.12190700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62009300 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37990700 1.0
Ge Ge9 1 0.50000000 0.50000000 0.87809300 1.0
| [
[
0,
0,
0
],
[
1.9839264999999997,
1.9839265,
5.4369105
],
[
-1.2148046189843057e-16,
1.9839265,
2.729709654735
],
[
1.9839265,
0,
8.144111345265
],
[
1.9839265,
0,
2.729709654735
],
[
-1.2148046189843057e-16,
1.9839265,
8.1... | [
[
3.967853,
0,
2.4296092379686114e-16
],
[
-2.4296092379686114e-16,
3.967853,
2.4296092379686114e-16
],
[
0,
0,
10.873821
]
] | [
62,
39,
25,
25,
25,
25,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.483708 | 0 | 0 | 123 | 123 | [
"Ge",
"Mn",
"Sm",
"Y"
] |
mp-21434 | mp-21434 | CoCO3 | # generated using pymatgen
data_CoCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70955201
_cell_length_b 5.72108637
_cell_length_c 4.70948218
_cell_angle_alpha 114.30788750
_cell_angle_beta 119.99591712
_cell_angle_gamma 90.00526530
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCO3
_chemical_formula_sum 'Co2 C2 O6'
_cell_volume 96.68542241
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
C C2 1 0.74998800 0.24995400 0.49996500 1
C C3 1 0.25001200 0.75004600 0.50003500 1
O O4 1 0.47432600 0.24997100 0.49994800 1
O O5 1 0.52567400 0.75002900 0.50005200 1
O O6 1 0.75001200 0.24994900 0.22433100 1
O O7 1 0.02561800 0.24996500 0.77561500 1
O O8 1 0.24998800 0.75005100 0.77566900 1
O O9 1 0.97438200 0.75003500 0.22438500 1
| # generated using pymatgen
data_CoCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70951710
_cell_length_b 4.70951710
_cell_length_c 15.10014102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoCO3
_chemical_formula_sum 'Co6 C6 O18'
_cell_volume 290.04433684
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.33333333 0.66666667 0.16666667 1.0
Co Co2 1 0.66666667 0.33333333 0.33333333 1.0
Co Co3 1 0.00000000 0.00000000 0.50000000 1.0
Co Co4 1 0.33333333 0.66666667 0.66666667 1.0
Co Co5 1 0.66666667 0.33333333 0.83333333 1.0
C C6 1 0.66666667 0.33333333 0.08333333 1.0
C C7 1 0.00000000 0.00000000 0.25000000 1.0
C C8 1 0.33333333 0.66666667 0.41666667 1.0
C C9 1 0.66666667 0.33333333 0.58333333 1.0
C C10 1 0.00000000 0.00000000 0.75000000 1.0
C C11 1 0.33333333 0.66666667 0.91666667 1.0
O O12 1 0.66666667 0.60898133 0.08333333 1.0
O O13 1 0.00000000 0.72435200 0.25000000 1.0
O O14 1 0.94231467 0.33333333 0.08333333 1.0
O O15 1 0.39101867 0.05768533 0.08333333 1.0
O O16 1 0.72435200 0.00000000 0.25000000 1.0
O O17 1 0.27564800 0.27564800 0.25000000 1.0
O O18 1 0.33333333 0.94231467 0.41666667 1.0
O O19 1 0.66666667 0.05768533 0.58333333 1.0
O O20 1 0.60898133 0.66666667 0.41666667 1.0
O O21 1 0.05768533 0.39101867 0.41666667 1.0
O O22 1 0.39101867 0.33333333 0.58333333 1.0
O O23 1 0.94231467 0.60898133 0.58333333 1.0
O O24 1 0.00000000 0.27564800 0.75000000 1.0
O O25 1 0.33333333 0.39101867 0.91666667 1.0
O O26 1 0.27564800 0.00000000 0.75000000 1.0
O O27 1 0.72435200 0.72435200 0.75000000 1.0
O O28 1 0.05768533 0.66666667 0.91666667 1.0
O O29 1 0.60898133 0.94231467 0.91666667 1.0
| [
[
0,
0,
0
],
[
2.354741089967298,
6.245504820681588e-17,
2.8603555239747784
],
[
2.3545798691085142,
1.794238555829059,
5.259919787930516
],
[
4.709377454777643,
1.7944825888668985,
2.399194591893357
],
[
3.0034990999238196,
2.783573612277696,
... | [
[
4.709482179934596,
0,
0.000024820190049343646
],
[
2.354475143951562,
3.588721144695958,
1.9384033318743157
],
[
0,
0,
5.720686227759508
]
] | [
27,
27,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.671462 | 0 | 0 | 167 | 167 | [
"C",
"Co",
"O"
] |
mp-1294847 | mp-1294847 | Sr2VMoO6 | # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64080377
_cell_length_b 5.64067225
_cell_length_c 8.04125126
_cell_angle_alpha 90.01976968
_cell_angle_beta 90.01995163
_cell_angle_gamma 90.23713383
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 255.85370945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.49990400 0.99986200 0.25011500 1
Sr Sr1 1 0.50009600 0.00013800 0.74988500 1
Sr Sr2 1 0.99989500 0.49988100 0.25010800 1
Sr Sr3 1 0.00010600 0.50012000 0.74989200 1
V V4 1 0.99999900 0.99999800 0.50000200 1
V V5 1 0.00000000 0.00000000 0.00000100 1
Mo Mo6 1 0.50000000 0.50000000 0.99999900 1
Mo Mo7 1 0.50000000 0.50000100 0.50000000 1
O O8 1 0.99992600 0.99998500 0.24999900 1
O O9 1 0.00007300 0.00001600 0.75000100 1
O O10 1 0.49986800 0.49985100 0.24999700 1
O O11 1 0.50013200 0.50014800 0.75000200 1
O O12 1 0.23713800 0.23712200 0.00032300 1
O O13 1 0.23721100 0.23725000 0.50010200 1
O O14 1 0.76286200 0.76287800 0.99967600 1
O O15 1 0.76278900 0.76275000 0.49989700 1
O O16 1 0.24984800 0.75015800 0.99999300 1
O O17 1 0.24989000 0.75006900 0.49999600 1
O O18 1 0.75015200 0.24984200 0.00000700 1
O O19 1 0.75011000 0.24993000 0.50000500 1
| # generated using pymatgen
data_Sr2VMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96068323
_cell_length_b 7.99369900
_cell_length_c 4.02062563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2VMoO6
_chemical_formula_sum 'Sr4 V2 Mo2 O12'
_cell_volume 255.85374060
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.50000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.50000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.50000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.50000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.50000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.23718100 0.00000000 0.00000000 1.0
O O11 1 0.76281900 0.00000000 0.00000000 1.0
O O12 1 0.50000000 0.25012250 0.00000000 1.0
O O13 1 0.50000000 0.74987750 0.00000000 1.0
O O14 1 0.00000000 0.00000000 0.50000000 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.73718100 0.50000000 0.00000000 1.0
O O17 1 0.26281900 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.75012250 0.00000000 1.0
O O19 1 0.00000000 0.24987750 0.00000000 1.0
| [
[
0.012449461414382183,
2.8198360442634516,
2.010255891116215
],
[
5.65156903272936,
2.8209190692452446,
6.030977410418062
],
[
2.844351325600664,
5.640162834221779,
2.010190603823246
],
[
2.819661551217744,
0.0005979200420319212,
6.03104269380049
],
[... | [
[
5.640671914219957,
0,
0.0019462914040495054
],
[
0.02334657992378535,
5.640755113508697,
-0.0019642498697717736
],
[
0,
0,
8.04125126
]
] | [
38,
38,
38,
38,
23,
23,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.688907 | 0 | 0.077411 | 65 | 65 | [
"Mo",
"O",
"Sr",
"V"
] |
mp-1217897 | mp-1217897 | TaMoW | # generated using pymatgen
data_TaMoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15434251
_cell_length_b 6.96062245
_cell_length_c 2.80913460
_cell_angle_alpha 82.42249472
_cell_angle_beta 74.67161514
_cell_angle_gamma 22.90589014
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoW
_chemical_formula_sum 'Ta1 Mo1 W1'
_cell_volume 50.13525669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.66620700 0.66620700 0.33379300 1
Mo Mo1 1 0.99766900 0.99766900 0.00233100 1
W W2 1 0.33612500 0.33612500 0.66387500 1
| # generated using pymatgen
data_TaMoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21150600
_cell_length_b 4.60990000
_cell_length_c 13.54574800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMoW
_chemical_formula_sum 'Ta4 Mo4 W4'
_cell_volume 200.54102679
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.66620700 1.0
Ta Ta1 1 0.00000000 0.50000000 0.16620700 1.0
Ta Ta2 1 0.50000000 0.00000000 0.16620700 1.0
Ta Ta3 1 0.50000000 0.50000000 0.66620700 1.0
Mo Mo4 1 0.00000000 0.00000000 0.99766900 1.0
Mo Mo5 1 0.00000000 0.50000000 0.49766900 1.0
Mo Mo6 1 0.50000000 0.00000000 0.49766900 1.0
Mo Mo7 1 0.50000000 0.50000000 0.99766900 1.0
W W8 1 0.50000000 0.00000000 0.83612500 1.0
W W9 1 0.50000000 0.50000000 0.33612500 1.0
W W10 1 0.00000000 0.00000000 0.33612500 1.0
W W11 1 0.00000000 0.50000000 0.83612500 1.0
| [
[
1.1681083819480678,
1.723221041101681,
1.8202385368387957
],
[
1.7492844135677763,
2.580585633076316,
6.18903343755218
],
[
0.5893520030295306,
0.8694259778721966,
4.430255009630926
]
] | [
[
2.784603519756506,
0,
-0.37043277229323457
],
[
-1.031231997169581,
2.58661503271758,
-0.3704327758854928
],
[
0,
0,
6.960622449999999
]
] | [
73,
42,
74
] | [
1,
1,
1
] | -0.086084 | 0 | 0.016253 | 42 | 42 | [
"Mo",
"Ta",
"W"
] |
mp-1173504 | mp-1173504 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37655947
_cell_length_b 3.37135458
_cell_length_c 25.69727767
_cell_angle_alpha 80.33264933
_cell_angle_beta 95.54480098
_cell_angle_gamma 120.09526274
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb3 S6'
_cell_volume 249.47174493
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.01916300 0.04305700 0.66671600 1
Nb Nb1 1 0.06224300 0.03841400 0.33318300 1
Nb Nb2 1 0.39422900 0.50873100 0.99988700 1
S S3 1 0.38551800 0.79950300 0.60521600 1
S S4 1 0.36662600 0.80215200 0.27168000 1
S S5 1 0.71653700 0.24393100 0.93879000 1
S S6 1 0.73873000 0.31486500 0.72837200 1
S S7 1 0.71351600 0.31808400 0.39477100 1
S S8 1 0.73343900 0.10326200 0.06105100 1
| # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36910073
_cell_length_b 3.37135458
_cell_length_c 25.34993902
_cell_angle_alpha 92.13395629
_cell_angle_beta 89.66015386
_cell_angle_gamma 119.87567502
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb3 S6'
_cell_volume 249.47174483
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.98083700 0.69056067 0.33333333 1.0
Nb Nb1 1 0.93775700 0.30935400 0.66681700 1.0
Nb Nb2 1 0.60577100 0.11438900 0.00011300 1.0
S S3 1 0.61448200 0.01920100 0.39478400 1.0
S S4 1 0.63337400 0.70720600 0.72832000 1.0
S S5 1 0.28346300 0.46618400 0.06121000 1.0
S S6 1 0.26127000 0.30450700 0.27162800 1.0
S S7 1 0.28648400 0.99933900 0.60522900 1.0
S S8 1 0.26656100 0.43087400 0.93894900 1.0
| [
[
1.22375189049017,
2.0171580478681235,
16.98703223802221
],
[
0.7289879565534784,
0.9036366258048227,
8.486247504429873
],
[
1.520189842941158,
0.33413529480526494,
25.369312435623556
],
[
1.3310573661305516,
0.05608696461684097,
15.35230309417271
],
... | [
[
3.3690414658417143,
0,
0.019983481599792026
],
[
1.6786228999628012,
2.921043936088826,
0.12553560150869877
],
[
0,
0,
25.349939018844104
]
] | [
41,
41,
41,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.31103 | 0 | 0.038143 | 1 | 1 | [
"Nb",
"S"
] |
mp-861962 | mp-861962 | BaSb2F12 | # generated using pymatgen
data_BaSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34953000
_cell_length_b 5.70952975
_cell_length_c 9.47594243
_cell_angle_alpha 91.62097701
_cell_angle_beta 104.43422406
_cell_angle_gamma 117.55709721
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2F12
_chemical_formula_sum 'Ba1 Sb2 F12'
_cell_volume 244.99102218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.03871900 0.97560800 0.89651400 1
Sb Sb1 1 0.12338900 0.50155900 0.57512600 1
Sb Sb2 1 0.46862900 0.68742100 0.15612500 1
F F3 1 0.12555700 0.52012500 0.97634200 1
F F4 1 0.43635800 0.70811300 0.76254800 1
F F5 1 0.90140900 0.25043700 0.69010900 1
F F6 1 0.95498600 0.71589700 0.62906200 1
F F7 1 0.30655100 0.28596700 0.57186800 1
F F8 1 0.36577900 0.76144600 0.47986400 1
F F9 1 0.81464400 0.32794700 0.39655700 1
F F10 1 0.80830100 0.84321300 0.32038000 1
F F11 1 0.26689700 0.37120300 0.23106900 1
F F12 1 0.27321700 0.87825700 0.19536100 1
F F13 1 0.64918300 0.97800500 0.04741500 1
F F14 1 0.61437500 0.50479700 0.04966100 1
| # generated using pymatgen
data_BaSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34953000
_cell_length_b 5.70952975
_cell_length_c 9.47594243
_cell_angle_alpha 91.62097701
_cell_angle_beta 104.43422406
_cell_angle_gamma 117.55709721
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb2F12
_chemical_formula_sum 'Ba1 Sb2 F12'
_cell_volume 244.99102206
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.03871900 0.97560800 0.89651400 1.0
Sb Sb1 1 0.12338900 0.50155900 0.57512600 1.0
Sb Sb2 1 0.46862900 0.68742100 0.15612500 1.0
F F3 1 0.12555700 0.52012500 0.97634200 1.0
F F4 1 0.43635800 0.70811300 0.76254800 1.0
F F5 1 0.90140900 0.25043700 0.69010900 1.0
F F6 1 0.95498600 0.71589700 0.62906200 1.0
F F7 1 0.30655100 0.28596700 0.57186800 1.0
F F8 1 0.36577900 0.76144600 0.47986400 1.0
F F9 1 0.81464400 0.32794700 0.39655700 1.0
F F10 1 0.80830100 0.84321300 0.32038000 1.0
F F11 1 0.26689700 0.37120300 0.23106900 1.0
F F12 1 0.27321700 0.87825700 0.19536100 1.0
F F13 1 0.64918300 0.97800500 0.04741500 1.0
F F14 1 0.61437500 0.50479700 0.04966100 1.0
| [
[
-2.500945909461145,
4.868747540937748,
8.286115038372325
],
[
-0.7496192297593447,
2.503017757014288,
5.204319213096916
],
[
0.5242882898167807,
3.4305574609258707,
0.7435047185855587
],
[
-0.7897982715104193,
2.595670919806157,
9.000329395383755
],
... | [
[
5.180669091270166,
0,
-1.3334687801587104
],
[
-2.7690796262495123,
4.990475212316573,
-0.16150896222430655
],
[
0,
0,
9.47594243
]
] | [
56,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.984622 | 4.4225 | 0.009188 | 1 | 1 | [
"Ba",
"F",
"Sb"
] |
mp-1105404 | mp-1105404 | Mn7CdO12 | # generated using pymatgen
data_Mn7CdO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46351500
_cell_length_b 6.52599082
_cell_length_c 6.52601841
_cell_angle_alpha 109.66375043
_cell_angle_beta 109.27856394
_cell_angle_gamma 109.27785183
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7CdO12
_chemical_formula_sum 'Mn7 Cd1 O12'
_cell_volume 212.40731758
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49998900 0.00000800 0.50001900 1
Mn Mn1 1 0.00000600 0.49998900 0.49999100 1
Mn Mn2 1 0.50000700 0.50000000 0.00001300 1
Mn Mn3 1 0.99999700 0.00001500 0.49999600 1
Mn Mn4 1 0.49998900 0.49999300 0.49999200 1
Mn Mn5 1 0.99998100 0.49998400 0.99999300 1
Mn Mn6 1 0.50000000 0.99999900 0.99999600 1
Cd Cd7 1 0.00000200 0.00000100 0.00000000 1
O O8 1 0.13193600 0.82400900 0.32709600 1
O O9 1 0.80488100 0.67295200 0.49691300 1
O O10 1 0.30793000 0.50309300 0.17598600 1
O O11 1 0.86806800 0.17599300 0.67290400 1
O O12 1 0.19512300 0.32705000 0.50308800 1
O O13 1 0.69207500 0.49690900 0.82401400 1
O O14 1 0.52527900 0.83772200 0.70270600 1
O O15 1 0.82258900 0.29730400 0.13502000 1
O O16 1 0.68760300 0.86500400 0.16232900 1
O O17 1 0.47472600 0.16228000 0.29729400 1
O O18 1 0.17741600 0.70269800 0.86498000 1
O O19 1 0.31240100 0.13499800 0.83767100 1
| # generated using pymatgen
data_Mn7CdO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66952564
_cell_length_b 10.66952564
_cell_length_c 6.46351500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7CdO12
_chemical_formula_sum 'Mn21 Cd3 O36'
_cell_volume 637.22031837
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn1 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn2 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn3 1 0.66666667 0.83333333 0.83333333 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn7 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.33333333 0.16666667 0.16666667 1.0
Mn Mn11 1 0.16666667 0.83333333 0.83333333 1.0
Mn Mn12 1 0.16666667 0.33333333 0.83333333 1.0
Mn Mn13 1 1.00000000 0.00000000 0.50000000 1.0
Mn Mn14 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn15 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn16 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn17 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn18 1 0.83333333 0.16666667 0.16666667 1.0
Mn Mn19 1 0.83333333 0.66666667 0.16666667 1.0
Mn Mn20 1 0.66666667 0.33333333 0.83333333 1.0
Cd Cd21 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd22 1 1.00000000 0.00000000 0.00000000 1.0
Cd Cd23 1 0.66666667 0.33333333 0.33333333 1.0
O O24 1 0.72327200 0.77364000 0.08156700 1.0
O O25 1 0.55969333 0.61629867 0.74823367 1.0
O O26 1 0.71703467 0.61006133 0.41490033 1.0
O O27 1 0.61006133 0.89302667 0.58509967 1.0
O O28 1 0.77364000 0.05036800 0.91843300 1.0
O O29 1 0.61629867 0.05660533 0.25176633 1.0
O O30 1 0.47743633 0.65757867 0.34513567 1.0
O O31 1 0.67575467 0.48652433 0.01180233 1.0
O O32 1 0.84680900 0.85589700 0.67846900 1.0
O O33 1 0.85589700 0.00908800 0.32153100 1.0
O O34 1 0.65757867 0.18014233 0.65486433 1.0
O O35 1 0.48652433 0.81076967 0.98819767 1.0
O O36 1 0.38993867 0.10697333 0.41490033 1.0
O O37 1 0.22636000 0.94963200 0.08156700 1.0
O O38 1 0.38370133 0.94339467 0.74823367 1.0
O O39 1 0.27672800 0.22636000 0.91843300 1.0
O O40 1 0.44030667 0.38370133 0.25176633 1.0
O O41 1 0.28296533 0.38993867 0.58509967 1.0
O O42 1 0.14410300 0.99091200 0.67846900 1.0
O O43 1 0.34242133 0.81985767 0.34513567 1.0
O O44 1 0.51347567 0.18923033 0.01180233 1.0
O O45 1 0.52256367 0.34242133 0.65486433 1.0
O O46 1 0.32424533 0.51347567 0.98819767 1.0
O O47 1 0.15319100 0.14410300 0.32153100 1.0
O O48 1 0.05660533 0.44030667 0.74823367 1.0
O O49 1 0.89302667 0.28296533 0.41490033 1.0
O O50 1 0.05036800 0.27672800 0.08156700 1.0
O O51 1 0.94339467 0.55969333 0.25176633 1.0
O O52 1 0.10697333 0.71703467 0.58509967 1.0
O O53 1 0.94963200 0.72327200 0.91843300 1.0
O O54 1 0.81076967 0.32424533 0.01180233 1.0
O O55 1 0.00908800 0.15319100 0.67846900 1.0
O O56 1 0.18014233 0.52256367 0.34513567 1.0
O O57 1 0.18923033 0.67575467 0.98819767 1.0
O O58 1 0.99091200 0.84680900 0.32153100 1.0
O O59 1 0.81985767 0.47743633 0.65486433 1.0
| [
[
3.0504436972409175,
0.00004267810507951117,
2.196137959427961
],
[
-1.5252554924263857,
2.667322885074964,
2.164965346285749
],
[
1.525252265705737,
2.667381567469448,
-2.164927722237423
],
[
6.101006365471288,
0.00008002144702408345,
1.1289542710321068
... | [
[
6.101070428452253,
0,
-2.1340022920068358
],
[
-3.050651312026777,
5.334763134938896,
-2.1959929529145823
],
[
0,
0,
6.52601841
]
] | [
25,
25,
25,
25,
25,
25,
25,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.887859 | 0 | 0.051914 | 148 | 148 | [
"Cd",
"Mn",
"O"
] |
mp-1209351 | mp-1209351 | Pr2ZnPtO6 | # generated using pymatgen
data_Pr2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85969700
_cell_length_b 5.55439000
_cell_length_c 9.66377868
_cell_angle_alpha 55.04809413
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnPtO6
_chemical_formula_sum 'Pr4 Zn2 Pt2 O12'
_cell_volume 257.79711644
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.43418500 0.23230500 0.74938400 1
Pr Pr1 1 0.56581500 0.76769500 0.25061600 1
Pr Pr2 1 0.93418500 0.76769500 0.75061600 1
Pr Pr3 1 0.06581500 0.23230500 0.24938400 1
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.03354900 0.34996700 0.75221600 1
O O9 1 0.96645100 0.65003300 0.24778400 1
O O10 1 0.53354900 0.65003300 0.74778400 1
O O11 1 0.46645100 0.34996700 0.25221600 1
O O12 1 0.70651700 0.86374200 0.94512700 1
O O13 1 0.29348300 0.13625800 0.05487300 1
O O14 1 0.20651700 0.13625800 0.55487300 1
O O15 1 0.79348300 0.86374200 0.44512700 1
O O16 1 0.19670000 0.75123900 0.94907000 1
O O17 1 0.80330000 0.24876100 0.05093000 1
O O18 1 0.69670000 0.24876100 0.55093000 1
O O19 1 0.30330000 0.75123900 0.44907000 1
| # generated using pymatgen
data_Pr2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55439000
_cell_length_b 5.85969700
_cell_length_c 9.66377868
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.95190587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2ZnPtO6
_chemical_formula_sum 'Pr4 Zn2 Pt2 O12'
_cell_volume 257.79711645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.76769500 0.56581500 0.74938400 1.0
Pr Pr1 1 0.23230500 0.43418500 0.25061600 1.0
Pr Pr2 1 0.23230500 0.06581500 0.75061600 1.0
Pr Pr3 1 0.76769500 0.93418500 0.24938400 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.65003300 0.96645100 0.75221600 1.0
O O9 1 0.34996700 0.03354900 0.24778400 1.0
O O10 1 0.34996700 0.46645100 0.74778400 1.0
O O11 1 0.65003300 0.53354900 0.25221600 1.0
O O12 1 0.13625800 0.29348300 0.94512700 1.0
O O13 1 0.86374200 0.70651700 0.05487300 1.0
O O14 1 0.86374200 0.79348300 0.55487300 1.0
O O15 1 0.13625800 0.20651700 0.44512700 1.0
O O16 1 0.24876100 0.80330000 0.94907000 1.0
O O17 1 0.75123900 0.19670000 0.05093000 1.0
O O18 1 0.75123900 0.30330000 0.55093000 1.0
O O19 1 0.24876100 0.69670000 0.44907000 1.0
| [
[
5.452669295173508,
2.5441925419449993,
1.9975474267802322
],
[
0.1017061691268026,
3.3155044580549995,
5.935934531555149
],
[
2.8788939012769577,
5.474041041945,
1.9819007817750194
],
[
2.6754815630233524,
0.38565595805499997,
5.951581176560362
],
[
... | [
[
5.5543754643003105,
0,
0.012707229387560927
],
[
-3.588029587511674e-16,
5.859697,
3.588029587511674e-16
],
[
0,
0,
7.920774728947821
]
] | [
59,
59,
59,
59,
30,
30,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.561705 | 0 | 0 | 14 | 14 | [
"O",
"Pr",
"Pt",
"Zn"
] |
mp-1112688 | mp-1112688 | Cs2LiCeBr6 | # generated using pymatgen
data_Cs2LiCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05364925
_cell_length_b 8.05364925
_cell_length_c 8.05364925
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCeBr6
_chemical_formula_sum 'Cs2 Li1 Ce1 Br6'
_cell_volume 369.37129065
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ce Ce3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74482200 0.25517800 0.25517800 1
Br Br5 1 0.25517800 0.25517800 0.74482200 1
Br Br6 1 0.25517800 0.74482200 0.74482200 1
Br Br7 1 0.25517800 0.74482200 0.25517800 1
Br Br8 1 0.74482200 0.25517800 0.74482200 1
Br Br9 1 0.74482200 0.74482200 0.25517800 1
| # generated using pymatgen
data_Cs2LiCeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38958000
_cell_length_b 11.38958000
_cell_length_c 11.38958000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiCeBr6
_chemical_formula_sum 'Cs8 Li4 Ce4 Br24'
_cell_volume 1477.48516100
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce12 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce13 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce14 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25517800 0.00000000 1.0
Br Br17 1 0.75517800 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74482200 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75517800 1.0
Br Br20 1 0.00000000 0.50000000 0.24482200 1.0
Br Br21 1 0.74482200 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75517800 0.50000000 1.0
Br Br23 1 0.75517800 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24482200 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25517800 1.0
Br Br26 1 0.00000000 0.00000000 0.74482200 1.0
Br Br27 1 0.74482200 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25517800 0.50000000 1.0
Br Br29 1 0.25517800 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74482200 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25517800 1.0
Br Br32 1 0.50000000 0.50000000 0.74482200 1.0
Br Br33 1 0.24482200 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75517800 0.00000000 1.0
Br Br35 1 0.25517800 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24482200 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75517800 1.0
Br Br38 1 0.50000000 0.00000000 0.24482200 1.0
Br Br39 1 0.24482200 0.50000000 0.00000000 1.0
| [
[
2.324888281223163,
1.643944269154035,
4.026824624999999
],
[
6.97466484366949,
4.931832807462107,
12.080473874999997
],
[
4.649776562446325,
3.287888538308071,
8.05364925
],
[
0,
0,
0
],
[
3.5114089648750926,
4.897783433759387,
6.08193873... | [
[
6.9746648436694905,
0,
4.026824625000001
],
[
2.324888281223163,
6.575777076616142,
4.026824625
],
[
0,
0,
8.053649249999998
]
] | [
55,
55,
3,
58,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.135521 | 0.45 | 0 | 225 | 225 | [
"Br",
"Ce",
"Cs",
"Li"
] |
mp-1079772 | mp-1079772 | Ca(InP)2 | # generated using pymatgen
data_Ca(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08559606
_cell_length_b 4.08559606
_cell_length_c 17.54585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InP)2
_chemical_formula_sum 'Ca2 In4 P4'
_cell_volume 253.63903395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1
In In2 1 0.66666700 0.33333300 0.16982800 1
In In3 1 0.33333300 0.66666700 0.83017200 1
In In4 1 0.33333300 0.66666700 0.66982800 1
In In5 1 0.66666700 0.33333300 0.33017200 1
P P6 1 0.33333300 0.66666700 0.10291100 1
P P7 1 0.66666700 0.33333300 0.89708900 1
P P8 1 0.66666700 0.33333300 0.60291100 1
P P9 1 0.33333300 0.66666700 0.39708900 1
| # generated using pymatgen
data_Ca(InP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08559606
_cell_length_b 4.08559606
_cell_length_c 17.54585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InP)2
_chemical_formula_sum 'Ca2 In4 P4'
_cell_volume 253.63903606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
In In2 1 0.66666667 0.33333333 0.16982800 1.0
In In3 1 0.33333333 0.66666667 0.83017200 1.0
In In4 1 0.33333333 0.66666667 0.66982800 1.0
In In5 1 0.66666667 0.33333333 0.33017200 1.0
P P6 1 0.33333333 0.66666667 0.10291100 1.0
P P7 1 0.66666667 0.33333333 0.89708900 1.0
P P8 1 0.66666667 0.33333333 0.60291100 1.0
P P9 1 0.33333333 0.66666667 0.39708900 1.0
| [
[
0,
0,
0
],
[
0,
0,
8.772929
],
[
-2.252122931025757e-16,
2.3588199974009725,
14.566080027576
],
[
2.0427979978880435,
1.1794099987004862,
2.9797779724240003
],
[
2.0427979978880435,
1.1794099987004862,
5.793151027576001
],
[
-2.25... | [
[
4.085595995776088,
0,
1.1573551517072128e-15
],
[
-2.0427979978880444,
3.538229996101458,
2.501706068744019e-16
],
[
0,
0,
17.545858
]
] | [
20,
20,
49,
49,
49,
49,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.582008 | 0.4085 | 0 | 194 | 194 | [
"Ca",
"In",
"P"
] |
mp-752537 | mp-752537 | Sr2HfO4 | # generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37030600
_cell_length_b 6.07776900
_cell_length_c 10.34224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfO4
_chemical_formula_sum 'Sr4 Hf2 O8'
_cell_volume 211.84983735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.06606800 0.67937900 1
Sr Sr1 1 0.50000000 0.43393200 0.17937900 1
Sr Sr2 1 0.50000000 0.56606800 0.82062100 1
Sr Sr3 1 0.50000000 0.93393200 0.32062100 1
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1
Hf Hf5 1 0.00000000 0.50000000 0.50000000 1
O O6 1 0.00000000 0.13096500 0.18425500 1
O O7 1 0.50000000 0.21238000 0.95448100 1
O O8 1 0.50000000 0.28762000 0.45448100 1
O O9 1 0.00000000 0.36903500 0.68425500 1
O O10 1 0.00000000 0.63096500 0.31574500 1
O O11 1 0.50000000 0.71238000 0.54551900 1
O O12 1 0.50000000 0.78762000 0.04551900 1
O O13 1 0.00000000 0.86903500 0.81574500 1
| # generated using pymatgen
data_Sr2HfO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37030600
_cell_length_b 6.07776900
_cell_length_c 10.34224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfO4
_chemical_formula_sum 'Sr4 Hf2 O8'
_cell_volume 211.84983735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.06606800 0.67937900 1.0
Sr Sr1 1 0.50000000 0.43393200 0.17937900 1.0
Sr Sr2 1 0.50000000 0.56606800 0.82062100 1.0
Sr Sr3 1 0.50000000 0.93393200 0.32062100 1.0
Hf Hf4 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf5 1 0.00000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.13096500 0.18425500 1.0
O O7 1 0.50000000 0.21238000 0.95448100 1.0
O O8 1 0.50000000 0.28762000 0.45448100 1.0
O O9 1 0.00000000 0.36903500 0.68425500 1.0
O O10 1 0.00000000 0.63096500 0.31574500 1.0
O O11 1 0.50000000 0.71238000 0.54551900 1.0
O O12 1 0.50000000 0.78762000 0.04551900 1.0
O O13 1 0.00000000 0.86903500 0.81574500 1.0
| [
[
1.685153,
0.401546042292,
7.02630066896
],
[
1.6851529999999997,
2.6373384577079997,
1.8551806689600003
],
[
1.6851529999999997,
3.4404305422920003,
8.487059331040001
],
[
1.6851529999999995,
5.676222957708,
3.3159393310400005
],
[
0,
0,
... | [
[
3.370306,
0,
2.0637172275235596e-16
],
[
-3.721560175903505e-16,
6.077769,
3.721560175903505e-16
],
[
0,
0,
10.34224
]
] | [
38,
38,
38,
38,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.556288 | 3.8414 | 0.046418 | 55 | 55 | [
"Hf",
"O",
"Sr"
] |
mp-1080743 | mp-1080743 | Er2CuGe6 | # generated using pymatgen
data_Er2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83878957
_cell_length_b 10.83878957
_cell_length_c 4.08374700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.46363435
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuGe6
_chemical_formula_sum 'Er2 Cu1 Ge6'
_cell_volume 176.11443348
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00501400 0.99498600 0.00000000 1
Er Er1 1 0.66882300 0.33117700 0.00000000 1
Cu Cu2 1 0.22414300 0.77585700 0.50000000 1
Ge Ge3 1 0.28533200 0.71466800 0.00000000 1
Ge Ge4 1 0.40237100 0.59762900 0.00000000 1
Ge Ge5 1 0.54177900 0.45822100 0.50000000 1
Ge Ge6 1 0.11542600 0.88457400 0.50000000 1
Ge Ge7 1 0.90305100 0.09694900 0.50000000 1
Ge Ge8 1 0.78506100 0.21493900 0.50000000 1
| # generated using pymatgen
data_Er2CuGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05014800
_cell_length_b 21.29586201
_cell_length_c 4.08374700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuGe6
_chemical_formula_sum 'Er4 Cu2 Ge12'
_cell_volume 352.22886714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.99498600 0.00000000 1.0
Er Er1 1 0.50000000 0.83117700 0.00000000 1.0
Er Er2 1 0.50000000 0.49498600 0.00000000 1.0
Er Er3 1 0.00000000 0.33117700 0.00000000 1.0
Cu Cu4 1 0.00000000 0.77585700 0.50000000 1.0
Cu Cu5 1 0.50000000 0.27585700 0.50000000 1.0
Ge Ge6 1 0.00000000 0.71466800 0.00000000 1.0
Ge Ge7 1 0.00000000 0.59762900 0.00000000 1.0
Ge Ge8 1 0.50000000 0.95822100 0.50000000 1.0
Ge Ge9 1 0.00000000 0.88457400 0.50000000 1.0
Ge Ge10 1 0.50000000 0.59694900 0.50000000 1.0
Ge Ge11 1 0.50000000 0.71493900 0.50000000 1.0
Ge Ge12 1 0.50000000 0.21466800 0.00000000 1.0
Ge Ge13 1 0.50000000 0.09762900 0.00000000 1.0
Ge Ge14 1 0.00000000 0.45822100 0.50000000 1.0
Ge Ge15 1 0.50000000 0.38457400 0.50000000 1.0
Ge Ge16 1 0.00000000 0.09694900 0.50000000 1.0
Ge Ge17 1 0.00000000 0.21493900 0.50000000 1.0
| [
[
0.019949851474569534,
4.7143324065029497e-32,
0.10489722447096081
],
[
2.661132730908669,
4.7143324065029497e-32,
3.1535671037816426
],
[
0.8918267967819018,
2.0418734999999995,
4.6892657727551805
],
[
1.135287399469863,
1.478154601623292e-31,
5.96939267... | [
[
3.9788295721120077,
0,
-0.7567126719185442
],
[
6.567166046249014e-16,
4.083747,
2.500573846038803e-16
],
[
0,
0,
10.838789569999998
]
] | [
68,
68,
29,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.388278 | 0 | 0.050845 | 38 | 38 | [
"Cu",
"Er",
"Ge"
] |
mp-23211 | mp-23211 | PrCl3 | # generated using pymatgen
data_PrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55425498
_cell_length_b 7.55425498
_cell_length_c 4.31137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000857
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCl3
_chemical_formula_sum 'Pr2 Cl6'
_cell_volume 213.07351518
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666700 0.33333300 0.75000000 1
Pr Pr1 1 0.33333300 0.66666700 0.25000000 1
Cl Cl2 1 0.60882500 0.69484500 0.75000000 1
Cl Cl3 1 0.91397900 0.60882500 0.25000000 1
Cl Cl4 1 0.39117500 0.30515500 0.25000000 1
Cl Cl5 1 0.08602100 0.39117500 0.75000000 1
Cl Cl6 1 0.30515500 0.91397900 0.75000000 1
Cl Cl7 1 0.69484500 0.08602100 0.25000000 1
| # generated using pymatgen
data_PrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55425498
_cell_length_b 7.55425498
_cell_length_c 4.31137300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCl3
_chemical_formula_sum 'Pr2 Cl6'
_cell_volume 213.07353368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.66666667 0.33333333 0.75000000 1.0
Pr Pr1 1 0.33333333 0.66666667 0.25000000 1.0
Cl Cl2 1 0.60882500 0.69484500 0.75000000 1.0
Cl Cl3 1 0.91398000 0.60882500 0.25000000 1.0
Cl Cl4 1 0.39117500 0.30515500 0.25000000 1.0
Cl Cl5 1 0.08602000 0.39117500 0.75000000 1.0
Cl Cl6 1 0.30515500 0.91398000 0.75000000 1.0
Cl Cl7 1 0.69484500 0.08602000 0.25000000 1.0
| [
[
1.0778432500000008,
2.1807253847940857,
3.7771278161813964
],
[
3.2335297500000015,
4.3614507695881715,
6.523627919427648e-7
],
[
1.0778432500000008,
2.5591357571904796,
-0.8277004497391267
],
[
3.2335297499999998,
0.5627645349761162,
4.924131656191139
... | [
[
4.311373,
0,
2.6399545721901606e-16
],
[
2.504717084753419e-15,
6.542176154382257,
-3.7771265114558115
],
[
0,
0,
7.55425498
]
] | [
59,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.758121 | 4.3491 | 0 | 176 | 176 | [
"Pr",
"Cl"
] |
mp-1206747 | mp-1206747 | LuTl | # generated using pymatgen
data_LuTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50462800
_cell_length_b 3.50462800
_cell_length_c 4.24146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTl
_chemical_formula_sum 'Lu1 Tl1'
_cell_volume 52.09541903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_LuTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50462800
_cell_length_b 3.50462800
_cell_length_c 4.24146300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTl
_chemical_formula_sum 'Lu1 Tl1'
_cell_volume 52.09541903
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.752314,
1.752314,
2.1207315
]
] | [
[
3.504628,
0,
2.145965731201095e-16
],
[
-2.145965731201095e-16,
3.504628,
2.145965731201095e-16
],
[
0,
0,
4.241463
]
] | [
71,
81
] | [
1,
1,
1
] | -0.256469 | 0 | 0 | 123 | 123 | [
"Lu",
"Tl"
] |
mp-1215967 | mp-1215967 | Zr2Ti(PbO3)3 | # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21468861
_cell_length_b 4.21468861
_cell_length_c 12.38816073
_cell_angle_alpha 89.28910244
_cell_angle_beta 89.28910244
_cell_angle_gamma 88.94671028
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti(PbO3)3
_chemical_formula_sum 'Zr2 Ti1 Pb3 O9'
_cell_volume 219.98788870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.97261300 0.97261300 0.99460100 1
Zr Zr1 1 0.97371300 0.97371300 0.65245900 1
Ti Ti2 1 0.94943400 0.94943400 0.32457400 1
Pb Pb3 1 0.42190000 0.42190000 0.80823700 1
Pb Pb4 1 0.42313100 0.42313100 0.46565700 1
Pb Pb5 1 0.41885300 0.41885300 0.15198200 1
O O6 1 0.48941500 0.01302600 0.66848700 1
O O7 1 0.51399400 0.00882000 0.33344500 1
O O8 1 0.48816400 0.01315100 0.00922500 1
O O9 1 0.01142400 0.01142400 0.82957400 1
O O10 1 0.01842300 0.01842300 0.48566900 1
O O11 1 0.01459900 0.01459900 0.17515500 1
O O12 1 0.01302600 0.48941500 0.66848700 1
O O13 1 0.00882000 0.51399400 0.33344500 1
O O14 1 0.01315100 0.48816400 0.00922500 1
| # generated using pymatgen
data_Zr2Ti(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01500400
_cell_length_b 5.90543200
_cell_length_c 12.38816073
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99627064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Ti(PbO3)3
_chemical_formula_sum 'Zr4 Ti2 Pb6 O18'
_cell_volume 439.97577795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.52738700 0.50000000 0.99460100 1.0
Zr Zr1 1 0.52628700 0.50000000 0.65245900 1.0
Zr Zr2 1 0.02738700 0.00000000 0.99460100 1.0
Zr Zr3 1 0.02628700 0.00000000 0.65245900 1.0
Ti Ti4 1 0.55056600 0.50000000 0.32457400 1.0
Ti Ti5 1 0.05056600 0.00000000 0.32457400 1.0
Pb Pb6 1 0.07810000 0.50000000 0.80823700 1.0
Pb Pb7 1 0.07686900 0.50000000 0.46565700 1.0
Pb Pb8 1 0.08114700 0.50000000 0.15198200 1.0
Pb Pb9 1 0.57810000 0.00000000 0.80823700 1.0
Pb Pb10 1 0.57686900 0.00000000 0.46565700 1.0
Pb Pb11 1 0.58114700 0.00000000 0.15198200 1.0
O O12 1 0.24877950 0.26180550 0.66848700 1.0
O O13 1 0.23859300 0.24741300 0.33344500 1.0
O O14 1 0.24934250 0.26249350 0.00922500 1.0
O O15 1 0.48857600 0.50000000 0.82957400 1.0
O O16 1 0.48157700 0.50000000 0.48566900 1.0
O O17 1 0.48540100 0.50000000 0.17515500 1.0
O O18 1 0.24877950 0.73819450 0.66848700 1.0
O O19 1 0.23859300 0.75258700 0.33344500 1.0
O O20 1 0.24934250 0.73750650 0.00922500 1.0
O O21 1 0.74877950 0.76180550 0.66848700 1.0
O O22 1 0.73859300 0.74741300 0.33344500 1.0
O O23 1 0.74934250 0.76249350 0.00922500 1.0
O O24 1 0.98857600 0.00000000 0.82957400 1.0
O O25 1 0.98157700 0.00000000 0.48566900 1.0
O O26 1 0.98540100 0.00000000 0.17515500 1.0
O O27 1 0.74877950 0.23819450 0.66848700 1.0
O O28 1 0.73859300 0.25258700 0.33344500 1.0
O O29 1 0.74934250 0.23750650 0.00922500 1.0
| [
[
0.11752301607983948,
0.11539960939025773,
0.06974794480123753
],
[
0.11280269922557157,
0.11076457925445216,
4.30814298996062
],
[
0.2169886745935353,
0.21306812167918174,
8.372574286253135
],
[
2.4807410667745673,
2.43591901955335,
2.4360513622163644
... | [
[
4.21436419665661,
0,
0.05229242012573474
],
[
0.07683294358654363,
4.213663759822436,
0.05229242012573475
],
[
0,
0,
12.38816073
]
] | [
40,
40,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.798555 | 3.0872 | 0.028842 | 8 | 8 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-863686 | mp-863686 | Pm2HgGe | # generated using pymatgen
data_Pm2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27936247
_cell_length_b 5.27936247
_cell_length_c 5.27936247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2HgGe
_chemical_formula_sum 'Pm2 Hg1 Ge1'
_cell_volume 104.04697145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_Pm2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46614601
_cell_length_b 7.46614601
_cell_length_c 7.46614601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2HgGe
_chemical_formula_sum 'Pm8 Hg4 Ge4'
_cell_volume 416.18788676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
| [
[
4.572062014806161,
3.232936054674865,
7.919043704999998
],
[
1.5240206716020537,
1.0776453515582889,
2.639681235
],
[
0,
0,
0
],
[
3.048041343204107,
2.155290703116577,
5.279362469999999
]
] | [
[
4.5720620148061615,
0,
2.6396812349999994
],
[
1.5240206716020523,
4.310581406233154,
2.639681235
],
[
0,
0,
5.279362469999999
]
] | [
61,
61,
80,
32
] | [
1,
1,
1
] | -0.572644 | 0 | 0 | 225 | 225 | [
"Pm",
"Hg",
"Ge"
] |
mp-1025235 | mp-1025235 | Fe(CoSe2)2 | # generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35250817
_cell_length_b 6.35250817
_cell_length_c 6.19943388
_cell_angle_alpha 61.48945353
_cell_angle_beta 61.48945353
_cell_angle_gamma 32.46101201
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoSe2)2
_chemical_formula_sum 'Fe1 Co2 Se4'
_cell_volume 116.50681488
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.73904600 0.73904600 0.27937200 1
Co Co2 1 0.26095400 0.26095400 0.72062800 1
Se Se3 1 0.87409900 0.87409900 0.45460800 1
Se Se4 1 0.12590100 0.12590100 0.54539200 1
Se Se5 1 0.63761000 0.63761000 0.02430400 1
Se Se6 1 0.36239000 0.36239000 0.97569600 1
| # generated using pymatgen
data_Fe(CoSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19865799
_cell_length_b 3.55108200
_cell_length_c 6.19943388
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.81055291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(CoSe2)2
_chemical_formula_sum 'Fe2 Co4 Se8'
_cell_volume 233.01362952
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0
Co Co2 1 0.23904600 0.50000000 0.72062800 1.0
Co Co3 1 0.26095400 0.00000000 0.27937200 1.0
Co Co4 1 0.73904600 0.00000000 0.72062800 1.0
Co Co5 1 0.76095400 0.50000000 0.27937200 1.0
Se Se6 1 0.37409900 0.50000000 0.54539200 1.0
Se Se7 1 0.12590100 0.00000000 0.45460800 1.0
Se Se8 1 0.13761000 0.50000000 0.97569600 1.0
Se Se9 1 0.36239000 0.00000000 0.02430400 1.0
Se Se10 1 0.87409900 0.00000000 0.54539200 1.0
Se Se11 1 0.62590100 0.50000000 0.45460800 1.0
Se Se12 1 0.63761000 0.00000000 0.97569600 1.0
Se Se13 1 0.86239000 0.50000000 0.02430400 1.0
| [
[
0,
0,
0
],
[
0.6490823455991823,
1.5027662934097406,
2.229724221374936
],
[
1.8990595751313264,
3.8763207067539884,
0.17113118210017841
],
[
0.037661551499835695,
2.4453759829704325,
0.12937476140446297
],
[
2.510480369230673,
2.9337110171932... | [
[
3.4095536474721246,
0,
-0.9925357843503971
],
[
-0.8614117267416158,
5.37908700016373,
-2.9591169821744887
],
[
0,
0,
6.35250817
]
] | [
26,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.543096 | 0 | 0.038026 | 12 | 12 | [
"Co",
"Fe",
"Se"
] |
mp-1188875 | mp-1188875 | Te6IrI3 | # generated using pymatgen
data_Te6IrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12907392
_cell_length_b 10.12907392
_cell_length_c 10.12907368
_cell_angle_alpha 109.63060395
_cell_angle_beta 109.63060395
_cell_angle_gamma 109.63060140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6IrI3
_chemical_formula_sum 'Te12 Ir2 I6'
_cell_volume 795.23930902
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.94326500 0.16483700 0.18092000 1
Te Te1 1 0.18092000 0.94326500 0.16483700 1
Te Te2 1 0.16483700 0.18092000 0.94326500 1
Te Te3 1 0.68092000 0.66483700 0.44326500 1
Te Te4 1 0.44326500 0.68092000 0.66483700 1
Te Te5 1 0.66483700 0.44326500 0.68092000 1
Te Te6 1 0.05673500 0.83516300 0.81908000 1
Te Te7 1 0.81908000 0.05673500 0.83516300 1
Te Te8 1 0.83516300 0.81908000 0.05673500 1
Te Te9 1 0.31908000 0.33516300 0.55673500 1
Te Te10 1 0.55673500 0.31908000 0.33516300 1
Te Te11 1 0.33516300 0.55673500 0.31908000 1
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1
Ir Ir13 1 0.75000000 0.75000000 0.75000000 1
I I14 1 0.99301300 0.50698700 0.25000000 1
I I15 1 0.25000000 0.99301300 0.50698700 1
I I16 1 0.50698700 0.25000000 0.99301300 1
I I17 1 0.75000000 0.00698700 0.49301300 1
I I18 1 0.49301300 0.75000000 0.00698700 1
I I19 1 0.00698700 0.49301300 0.75000000 1
| # generated using pymatgen
data_Te6IrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.55696003
_cell_length_b 16.55696003
_cell_length_c 10.04910215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6IrI3
_chemical_formula_sum 'Te36 Ir6 I18'
_cell_volume 2385.71792365
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.18025767 0.58208733 0.76300733 1.0
Te Te1 1 0.75124600 0.26483700 0.42967400 1.0
Te Te2 1 0.06849633 0.15307567 0.09634067 1.0
Te Te3 1 0.41791267 0.81974233 0.26300733 1.0
Te Te4 1 0.84692433 0.93150367 0.59634067 1.0
Te Te5 1 0.73516300 0.24875400 0.92967400 1.0
Te Te6 1 0.48640900 0.75124600 0.57032600 1.0
Te Te7 1 0.91542067 0.06849633 0.90365933 1.0
Te Te8 1 0.59817033 0.18025767 0.23699267 1.0
Te Te9 1 0.24875400 0.51359100 0.07032600 1.0
Te Te10 1 0.81974233 0.40182967 0.73699267 1.0
Te Te11 1 0.93150367 0.08457933 0.40365933 1.0
Te Te12 1 0.84692433 0.91542067 0.09634067 1.0
Te Te13 1 0.41791267 0.59817033 0.76300733 1.0
Te Te14 1 0.73516300 0.48640900 0.42967400 1.0
Te Te15 1 0.08457933 0.15307567 0.59634067 1.0
Te Te16 1 0.51359100 0.26483700 0.92967400 1.0
Te Te17 1 0.40182967 0.58208733 0.26300733 1.0
Te Te18 1 0.15307567 0.08457933 0.90365933 1.0
Te Te19 1 0.58208733 0.40182967 0.23699267 1.0
Te Te20 1 0.26483700 0.51359100 0.57032600 1.0
Te Te21 1 0.91542067 0.84692433 0.40365933 1.0
Te Te22 1 0.48640900 0.73516300 0.07032600 1.0
Te Te23 1 0.59817033 0.41791267 0.73699267 1.0
Te Te24 1 0.51359100 0.24875400 0.42967400 1.0
Te Te25 1 0.08457933 0.93150367 0.09634067 1.0
Te Te26 1 0.40182967 0.81974233 0.76300733 1.0
Te Te27 1 0.75124600 0.48640900 0.92967400 1.0
Te Te28 1 0.18025767 0.59817033 0.26300733 1.0
Te Te29 1 0.06849633 0.91542067 0.59634067 1.0
Te Te30 1 0.81974233 0.41791267 0.23699267 1.0
Te Te31 1 0.24875400 0.73516300 0.57032600 1.0
Te Te32 1 0.93150367 0.84692433 0.90365933 1.0
Te Te33 1 0.58208733 0.18025767 0.73699267 1.0
Te Te34 1 0.15307567 0.06849633 0.40365933 1.0
Te Te35 1 0.26483700 0.75124600 0.07032600 1.0
Ir Ir36 1 0.00000000 0.00000000 0.25000000 1.0
Ir Ir37 1 0.00000000 0.00000000 0.75000000 1.0
Ir Ir38 1 0.66666667 0.33333333 0.58333333 1.0
Ir Ir39 1 0.66666667 0.33333333 0.08333333 1.0
Ir Ir40 1 0.33333333 0.66666667 0.91666667 1.0
Ir Ir41 1 0.33333333 0.66666667 0.41666667 1.0
I I42 1 0.74301300 0.00000000 0.25000000 1.0
I I43 1 0.66666667 0.07634633 0.58333333 1.0
I I44 1 0.59032033 0.92365367 0.91666667 1.0
I I45 1 0.00000000 0.25698700 0.75000000 1.0
I I46 1 0.07634633 0.40967967 0.41666667 1.0
I I47 1 0.92365367 0.33333333 0.08333333 1.0
I I48 1 0.40967967 0.33333333 0.58333333 1.0
I I49 1 0.33333333 0.40967967 0.91666667 1.0
I I50 1 0.25698700 0.25698700 0.25000000 1.0
I I51 1 0.66666667 0.59032033 0.08333333 1.0
I I52 1 0.74301300 0.74301300 0.75000000 1.0
I I53 1 0.59032033 0.66666667 0.41666667 1.0
I I54 1 0.07634633 0.66666667 0.91666667 1.0
I I55 1 0.00000000 0.74301300 0.25000000 1.0
I I56 1 0.92365367 0.59032033 0.58333333 1.0
I I57 1 0.33333333 0.92365367 0.41666667 1.0
I I58 1 0.40967967 0.07634633 0.08333333 1.0
I I59 1 0.25698700 0.00000000 0.75000000 1.0
| [
[
3.1023195504254653,
8.145337238473491,
1.6516571162520528
],
[
4.229243174537531,
6.444200655004887,
-5.261473233727352
],
[
-0.5888663062761855,
1.9674221722049903,
1.2470558375945238
],
[
4.229243386006761,
1.8342793778367967,
-0.1969363694990221
],
... | [
[
9.483693135650011,
0,
-3.3232541989395132
],
[
-4.741846947580686,
8.278480032841685,
-3.4029096885438226
],
[
0,
0,
10.12907392
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.316406 | 1.159 | 0.052871 | 167 | 167 | [
"I",
"Ir",
"Te"
] |
mp-752422 | mp-752422 | IClO | # generated using pymatgen
data_IClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44364084
_cell_length_b 9.44364084
_cell_length_c 9.44364089
_cell_angle_alpha 114.43557290
_cell_angle_beta 114.43557290
_cell_angle_gamma 114.43557746
_symmetry_Int_Tables_number 1
_chemical_formula_structural IClO
_chemical_formula_sum 'I6 Cl6 O6'
_cell_volume 494.72376296
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.27580700 0.41617000 0.75291000 1
I I1 1 0.58383000 0.24709000 0.72419300 1
I I2 1 0.24709000 0.72419300 0.58383000 1
I I3 1 0.75291000 0.27580700 0.41617000 1
I I4 1 0.41617000 0.75291000 0.27580700 1
I I5 1 0.72419300 0.58383000 0.24709000 1
Cl Cl6 1 0.87398700 0.62452000 0.91982500 1
Cl Cl7 1 0.08017500 0.12601300 0.37548000 1
Cl Cl8 1 0.62452000 0.91982500 0.87398700 1
Cl Cl9 1 0.37548000 0.08017500 0.12601300 1
Cl Cl10 1 0.91982500 0.87398700 0.62452000 1
Cl Cl11 1 0.12601300 0.37548000 0.08017500 1
O O12 1 0.48570600 0.31215300 0.86615400 1
O O13 1 0.13384600 0.51429400 0.68784700 1
O O14 1 0.68784700 0.13384600 0.51429400 1
O O15 1 0.31215300 0.86615400 0.48570600 1
O O16 1 0.86615400 0.48570600 0.31215300 1
O O17 1 0.51429400 0.68784700 0.13384600 1
| # generated using pymatgen
data_IClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.87919382
_cell_length_b 15.87919382
_cell_length_c 6.79667492
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IClO
_chemical_formula_sum 'I18 Cl18 O18'
_cell_volume 1484.17130139
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I0 1 0.79417800 0.72871900 0.48162900 1.0
I I1 1 0.06545900 0.79417800 0.51837100 1.0
I I2 1 0.06205233 0.60120767 0.18503767 1.0
I I3 1 0.60461433 0.73212567 0.14829567 1.0
I I4 1 0.60120767 0.53915533 0.81496233 1.0
I I5 1 0.87248867 0.60461433 0.85170433 1.0
I I6 1 0.46084467 0.06205233 0.81496233 1.0
I I7 1 0.73212567 0.12751133 0.85170433 1.0
I I8 1 0.72871900 0.93454100 0.51837100 1.0
I I9 1 0.27128100 0.06545900 0.48162900 1.0
I I10 1 0.26787433 0.87248867 0.14829567 1.0
I I11 1 0.53915533 0.93794767 0.18503767 1.0
I I12 1 0.12751133 0.39538567 0.14829567 1.0
I I13 1 0.39879233 0.46084467 0.18503767 1.0
I I14 1 0.39538567 0.26787433 0.85170433 1.0
I I15 1 0.93794767 0.39879233 0.81496233 1.0
I I16 1 0.93454100 0.20582200 0.48162900 1.0
I I17 1 0.20582200 0.27128100 0.51837100 1.0
Cl Cl18 1 0.06787633 0.88628567 0.80611067 1.0
Cl Cl19 1 0.88628567 0.81840933 0.19388933 1.0
Cl Cl20 1 0.15174267 0.59879033 0.47277733 1.0
Cl Cl21 1 0.51492400 0.73454300 0.86055600 1.0
Cl Cl22 1 0.78038100 0.51492400 0.13944400 1.0
Cl Cl23 1 0.59879033 0.44704767 0.52722267 1.0
Cl Cl24 1 0.73454300 0.21961900 0.13944400 1.0
Cl Cl25 1 0.55295233 0.15174267 0.52722267 1.0
Cl Cl26 1 0.81840933 0.93212367 0.80611067 1.0
Cl Cl27 1 0.18159067 0.06787633 0.19388933 1.0
Cl Cl28 1 0.44704767 0.84825733 0.47277733 1.0
Cl Cl29 1 0.26545700 0.78038100 0.86055600 1.0
Cl Cl30 1 0.40120967 0.55295233 0.47277733 1.0
Cl Cl31 1 0.21961900 0.48507600 0.86055600 1.0
Cl Cl32 1 0.48507600 0.26545700 0.13944400 1.0
Cl Cl33 1 0.84825733 0.40120967 0.52722267 1.0
Cl Cl34 1 0.11371433 0.18159067 0.80611067 1.0
Cl Cl35 1 0.93212367 0.11371433 0.19388933 1.0
O O36 1 0.93103500 0.68851700 0.55467100 1.0
O O37 1 0.68851700 0.75748200 0.44532900 1.0
O O38 1 0.57585133 0.59770167 0.11199567 1.0
O O39 1 0.09081533 0.73563167 0.22133767 1.0
O O40 1 0.97814967 0.57585133 0.88800433 1.0
O O41 1 0.73563167 0.64481633 0.77866233 1.0
O O42 1 0.59770167 0.02185033 0.88800433 1.0
O O43 1 0.35518367 0.09081533 0.77866233 1.0
O O44 1 0.24251800 0.93103500 0.44532900 1.0
O O45 1 0.75748200 0.06896500 0.55467100 1.0
O O46 1 0.64481633 0.90918467 0.22133767 1.0
O O47 1 0.40229833 0.97814967 0.11199567 1.0
O O48 1 0.26436833 0.35518367 0.22133767 1.0
O O49 1 0.02185033 0.42414867 0.11199567 1.0
O O50 1 0.90918467 0.26436833 0.77866233 1.0
O O51 1 0.42414867 0.40229833 0.88800433 1.0
O O52 1 0.31148300 0.24251800 0.55467100 1.0
O O53 1 0.06896500 0.31148300 0.44532900 1.0
| [
[
-0.5578107304399562,
5.266016987429441,
1.9441027237571382
],
[
0.09474036346539824,
4.151591358857601,
5.625665025827433
],
[
2.282898154738331,
1.1144256285718397,
5.036671227659361
],
[
1.016197640257586,
6.825171192327115,
-1.1301225569921824
],
... | [
[
6.598190661097501,
0,
-1.630542835080242
],
[
-3.2990948661015853,
7.939596820898956,
-3.9065493342525794
],
[
0,
0,
9.44364084
]
] | [
53,
53,
53,
53,
53,
53,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.59308 | 1.0432 | 0.060975 | 148 | 148 | [
"Cl",
"I",
"O"
] |
mp-2143 | mp-2143 | USe | # generated using pymatgen
data_USe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05343588
_cell_length_b 4.05343588
_cell_length_c 4.05343588
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe
_chemical_formula_sum 'U1 Se1'
_cell_volume 47.09284472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.50000000 1
Se Se1 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_USe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73242400
_cell_length_b 5.73242400
_cell_length_c 5.73242400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USe
_chemical_formula_sum 'U4 Se4'
_cell_volume 188.37137844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.00000000 1.0
U U1 1 0.00000000 0.00000000 0.50000000 1.0
U U2 1 0.50000000 0.50000000 0.50000000 1.0
U U3 1 0.50000000 0.00000000 0.00000000 1.0
Se Se4 1 0.00000000 0.00000000 0.00000000 1.0
Se Se5 1 0.00000000 0.50000000 0.50000000 1.0
Se Se6 1 0.50000000 0.00000000 0.50000000 1.0
Se Se7 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.340252296460888,
1.6548082685148844,
4.05343588
],
[
0,
0,
0
]
] | [
[
3.5103784446913315,
0,
2.0267179400000006
],
[
1.1701261482304437,
3.3096165370297674,
2.02671794
],
[
0,
0,
4.053435879999999
]
] | [
92,
34
] | [
1,
1,
1
] | -1.223744 | 0 | 0 | 225 | 225 | [
"U",
"Se"
] |
mp-1079600 | mp-1079600 | Cs2S3 | # generated using pymatgen
data_Cs2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79220706
_cell_length_b 6.79220706
_cell_length_c 8.45192200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.82426927
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2S3
_chemical_formula_sum 'Cs4 S6'
_cell_volume 369.06575211
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.10300400 0.89699600 0.96941500 1
Cs Cs1 1 0.89699600 0.10300400 0.46941500 1
Cs Cs2 1 0.57116600 0.42883400 0.68854000 1
Cs Cs3 1 0.42883400 0.57116600 0.18854000 1
S S4 1 0.04962000 0.37959600 0.85575400 1
S S5 1 0.62040400 0.95038000 0.85575400 1
S S6 1 0.95038000 0.62040400 0.35575400 1
S S7 1 0.37959600 0.04962000 0.35575400 1
S S8 1 0.79245400 0.20754600 0.99003800 1
S S9 1 0.20754600 0.79245400 0.49003800 1
| # generated using pymatgen
data_Cs2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90546000
_cell_length_b 11.04717200
_cell_length_c 8.45192200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2S3
_chemical_formula_sum 'Cs8 S12'
_cell_volume 738.13150411
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.60300400 0.03058500 1.0
Cs Cs1 1 0.50000000 0.39699600 0.53058500 1.0
Cs Cs2 1 0.50000000 0.07116600 0.31146000 1.0
Cs Cs3 1 0.50000000 0.92883400 0.81146000 1.0
Cs Cs4 1 0.00000000 0.10300400 0.03058500 1.0
Cs Cs5 1 0.00000000 0.89699600 0.53058500 1.0
Cs Cs6 1 0.00000000 0.57116600 0.31146000 1.0
Cs Cs7 1 0.00000000 0.42883400 0.81146000 1.0
S S8 1 0.21460800 0.83501200 0.14424600 1.0
S S9 1 0.78539200 0.83501200 0.14424600 1.0
S S10 1 0.78539200 0.16498800 0.64424600 1.0
S S11 1 0.21460800 0.16498800 0.64424600 1.0
S S12 1 0.50000000 0.29245400 0.00996200 1.0
S S13 1 0.50000000 0.70754600 0.50996200 1.0
S S14 1 0.71460800 0.33501200 0.14424600 1.0
S S15 1 0.28539200 0.33501200 0.14424600 1.0
S S16 1 0.28539200 0.66498800 0.64424600 1.0
S S17 1 0.71460800 0.66498800 0.64424600 1.0
S S18 1 0.00000000 0.79245400 0.00996200 1.0
S S19 1 0.00000000 0.20754600 0.50996200 1.0
| [
[
5.866837073886616,
0.6622034499396481,
0.25850203437000113
],
[
-1.2662486899103076,
5.766706591802887,
4.48446303437
],
[
1.6609512496582923,
3.6719748329019164,
2.63243562612
],
[
2.939637134318016,
2.7569352088406176,
6.85839662612
],
[
2.4695... | [
[
6.792207060000001,
0,
4.159027317587528e-16
],
[
-2.191618676023692,
6.428910041742535,
4.1590273175875273e-16
],
[
0,
0,
8.451922
]
] | [
55,
55,
55,
55,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.107848 | 1.3824 | 0 | 36 | 36 | [
"Cs",
"S"
] |
mp-29748 | mp-29748 | TePdI | # generated using pymatgen
data_TePdI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10910500
_cell_length_b 8.10910500
_cell_length_c 5.70069800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePdI
_chemical_formula_sum 'Te4 Pd4 I4'
_cell_volume 374.86412703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.20984600 0.00000000 1
Te Te1 1 0.20984600 0.00000000 0.50000000 1
Te Te2 1 0.79015300 0.00000000 0.50000000 1
Te Te3 1 0.00000000 0.79015300 0.00000000 1
Pd Pd4 1 0.24926800 0.00000000 0.00000000 1
Pd Pd5 1 0.00000000 0.75073200 0.50000000 1
Pd Pd6 1 0.00000000 0.24926800 0.50000000 1
Pd Pd7 1 0.75073200 0.00000000 0.00000000 1
I I8 1 0.50000000 0.23221100 0.00000000 1
I I9 1 0.23221100 0.50000000 0.50000000 1
I I10 1 0.76778900 0.50000000 0.50000000 1
I I11 1 0.50000000 0.76778900 0.00000000 1
| # generated using pymatgen
data_TePdI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10910500
_cell_length_b 8.10910500
_cell_length_c 5.70069800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePdI
_chemical_formula_sum 'Te4 Pd4 I4'
_cell_volume 374.86412703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.70984650 0.50000000 0.00000000 1.0
Te Te1 1 0.50000000 0.70984650 0.50000000 1.0
Te Te2 1 0.50000000 0.29015350 0.50000000 1.0
Te Te3 1 0.29015350 0.50000000 0.00000000 1.0
Pd Pd4 1 0.50000000 0.74926850 0.00000000 1.0
Pd Pd5 1 0.25073150 0.50000000 0.50000000 1.0
Pd Pd6 1 0.74926850 0.50000000 0.50000000 1.0
Pd Pd7 1 0.50000000 0.25073150 0.00000000 1.0
I I8 1 0.73221150 0.00000000 0.00000000 1.0
I I9 1 0.00000000 0.73221150 0.50000000 1.0
I I10 1 0.00000000 0.26778850 0.50000000 1.0
I I11 1 0.26778850 0.00000000 0.00000000 1.0
| [
[
5.700698,
9.430314249005069e-33,
1.7016632478300002
],
[
2.850349,
1.70166324783,
2.787303614492279e-16
],
[
2.8503489999999996,
6.407433643065,
5.668756940515738e-16
],
[
2.959317220748821e-32,
1.1199236089214028e-32,
6.407433643065
],
[
5.70069... | [
[
5.700698,
0,
3.490670779302859e-16
],
[
-4.965394741099898e-16,
8.109105,
4.965394741099898e-16
],
[
0,
0,
8.109105
]
] | [
52,
52,
52,
52,
46,
46,
46,
46,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.587271 | 0 | 0 | 131 | 131 | [
"Te",
"Pd",
"I"
] |
mp-1095659 | mp-1095659 | YbAlB4 | # generated using pymatgen
data_YbAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99509825
_cell_length_b 5.99509825
_cell_length_c 3.47221200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.97212777
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlB4
_chemical_formula_sum 'Yb2 Al2 B8'
_cell_volume 121.10318999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.30066700 0.69933300 0.00000000 1
Yb Yb1 1 0.69933300 0.30066700 0.00000000 1
Al Al2 1 0.18318600 0.18318600 0.00000000 1
Al Al3 1 0.81681400 0.81681400 0.00000000 1
B B4 1 0.38111200 0.06331500 0.50000000 1
B B5 1 0.61888800 0.93668500 0.50000000 1
B B6 1 0.06331500 0.38111200 0.50000000 1
B B7 1 0.93668500 0.61888800 0.50000000 1
B B8 1 0.62153900 0.62153900 0.50000000 1
B B9 1 0.37846100 0.37846100 0.50000000 1
B B10 1 0.09191800 0.90808200 0.50000000 1
B B11 1 0.90808200 0.09191800 0.50000000 1
| # generated using pymatgen
data_YbAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38419999
_cell_length_b 9.44660799
_cell_length_c 3.47221200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAlB4
_chemical_formula_sum 'Yb4 Al4 B16'
_cell_volume 242.20637958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.19933300 0.00000000 1.0
Yb Yb1 1 0.50000000 0.80066700 0.00000000 1.0
Yb Yb2 1 0.00000000 0.69933300 0.00000000 1.0
Yb Yb3 1 0.00000000 0.30066700 0.00000000 1.0
Al Al4 1 0.18318600 0.00000000 0.00000000 1.0
Al Al5 1 0.81681400 0.00000000 0.00000000 1.0
Al Al6 1 0.68318600 0.50000000 0.00000000 1.0
Al Al7 1 0.31681400 0.50000000 0.00000000 1.0
B B8 1 0.22221350 0.84110150 0.50000000 1.0
B B9 1 0.77778650 0.15889850 0.50000000 1.0
B B10 1 0.22221350 0.15889850 0.50000000 1.0
B B11 1 0.77778650 0.84110150 0.50000000 1.0
B B12 1 0.62153900 0.00000000 0.50000000 1.0
B B13 1 0.37846100 0.00000000 0.50000000 1.0
B B14 1 0.50000000 0.40808200 0.50000000 1.0
B B15 1 0.50000000 0.59191800 0.50000000 1.0
B B16 1 0.72221350 0.34110150 0.50000000 1.0
B B17 1 0.27778650 0.65889850 0.50000000 1.0
B B18 1 0.72221350 0.65889850 0.50000000 1.0
B B19 1 0.27778650 0.34110150 0.50000000 1.0
B B20 1 0.12153900 0.50000000 0.50000000 1.0
B B21 1 0.87846100 0.50000000 0.50000000 1.0
B B22 1 0.00000000 0.90808200 0.50000000 1.0
B B23 1 0.00000000 0.09191800 0.50000000 1.0
| [
[
-2.491253500786703e-16,
4.068525721083354,
0.7902327769906218
],
[
-1.0710744614097085e-16,
1.7491973394376772,
3.757349870939794
],
[
-6.525686100829118e-17,
1.0657254165646055,
0.8330534749437811
],
[
3.4722119999999994,
4.751997643956425,
3.7145291729... | [
[
3.472212,
0,
2.1261166558805147e-16
],
[
-3.562327962196412e-16,
5.817723060521031,
-1.4475156020695843
],
[
0,
0,
5.99509825
]
] | [
70,
70,
13,
13,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.363999 | 0 | 0.051331 | 65 | 65 | [
"Al",
"B",
"Yb"
] |
mp-1080569 | mp-1080569 | Tl3Au | # generated using pymatgen
data_Tl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08973000
_cell_length_b 6.08973000
_cell_length_c 6.08973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Au
_chemical_formula_sum 'Tl6 Au2'
_cell_volume 225.83648897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.75000000 1
Tl Tl1 1 0.50000000 0.25000000 0.00000000 1
Tl Tl2 1 0.75000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.25000000 1
Tl Tl4 1 0.50000000 0.75000000 0.00000000 1
Tl Tl5 1 0.25000000 0.00000000 0.50000000 1
Au Au6 1 0.50000000 0.50000000 0.50000000 1
Au Au7 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_Tl3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08973000
_cell_length_b 6.08973000
_cell_length_c 6.08973000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Au
_chemical_formula_sum 'Tl6 Au2'
_cell_volume 225.83648897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.50000000 0.75000000 1.0
Tl Tl1 1 0.50000000 0.25000000 0.00000000 1.0
Tl Tl2 1 0.75000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl4 1 0.50000000 0.75000000 0.00000000 1.0
Tl Tl5 1 0.25000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.00000000 0.00000000 1.0
| [
[
-1.8644420880429028e-16,
3.044865,
4.5672975000000005
],
[
3.044865,
1.5224325,
2.7966631320643543e-16
],
[
4.5672975000000005,
0,
3.0448650000000006
],
[
-1.8644420880429028e-16,
3.044865,
1.5224325000000003
],
[
3.0448649999999997,
4.567297... | [
[
6.08973,
0,
3.7288841760858056e-16
],
[
-3.7288841760858056e-16,
6.08973,
3.7288841760858056e-16
],
[
0,
0,
6.08973
]
] | [
81,
81,
81,
81,
81,
81,
79,
79
] | [
1,
1,
1
] | 0.040781 | 0 | 0.069405 | 223 | 223 | [
"Au",
"Tl"
] |
mp-866077 | mp-866077 | MgSc2Cd | # generated using pymatgen
data_MgSc2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03636239
_cell_length_b 5.03636239
_cell_length_c 5.03636239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Cd
_chemical_formula_sum 'Mg1 Sc2 Cd1'
_cell_volume 90.33081300
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Sc Sc2 1 0.25000000 0.25000000 0.25000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
| # generated using pymatgen
data_MgSc2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12249200
_cell_length_b 7.12249200
_cell_length_c 7.12249200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSc2Cd
_chemical_formula_sum 'Mg4 Sc8 Cd4'
_cell_volume 361.32325153
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc8 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc9 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc10 1 0.25000000 0.75000000 0.25000000 1.0
Sc Sc11 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd12 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.50000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.00000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.50000000 0.00000000 1.0
| [
[
2.9077451816030058,
2.056086335873994,
5.036362389999997
],
[
1.4538725908015029,
1.0280431679369968,
2.5181811949999986
],
[
4.361617772404509,
3.084129503810992,
7.554543584999998
],
[
0,
0,
0
]
] | [
[
4.36161777240451,
0,
2.518181194999999
],
[
1.4538725908015024,
4.112172671747991,
2.518181194999999
],
[
0,
0,
5.036362389999999
]
] | [
12,
21,
21,
48
] | [
1,
1,
1
] | -0.168896 | 0 | 0 | 225 | 225 | [
"Mg",
"Sc",
"Cd"
] |
mp-580631 | mp-580631 | Cs2KTbCl6 | # generated using pymatgen
data_Cs2KTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04335802
_cell_length_b 8.04335802
_cell_length_c 8.04335802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTbCl6
_chemical_formula_sum 'Cs2 K1 Tb1 Cl6'
_cell_volume 367.95711297
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76676300 0.23323700 0.23323700 1
Cl Cl5 1 0.23323700 0.23323700 0.76676300 1
Cl Cl6 1 0.23323700 0.76676300 0.76676300 1
Cl Cl7 1 0.23323700 0.76676300 0.23323700 1
Cl Cl8 1 0.76676300 0.23323700 0.76676300 1
Cl Cl9 1 0.76676300 0.76676300 0.23323700 1
| # generated using pymatgen
data_Cs2KTbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.37502600
_cell_length_b 11.37502600
_cell_length_c 11.37502600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTbCl6
_chemical_formula_sum 'Cs8 K4 Tb4 Cl24'
_cell_volume 1471.82845144
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb12 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb13 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb14 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23323700 0.00000000 1.0
Cl Cl17 1 0.73323700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76676300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73323700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26676300 1.0
Cl Cl21 1 0.76676300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73323700 0.50000000 1.0
Cl Cl23 1 0.73323700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26676300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23323700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76676300 1.0
Cl Cl27 1 0.76676300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23323700 0.50000000 1.0
Cl Cl29 1 0.23323700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76676300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23323700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76676300 1.0
Cl Cl33 1 0.26676300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73323700 0.00000000 1.0
Cl Cl35 1 0.23323700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26676300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73323700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26676300 1.0
Cl Cl39 1 0.26676300 0.50000000 0.00000000 1.0
| [
[
2.3219174590177665,
1.6418435806269,
4.021679009999999
],
[
6.9657523770533,
4.925530741880702,
12.06503703
],
[
4.643834918035534,
3.2836871612538023,
8.04335802
],
[
0,
0,
0
],
[
3.405031583795621,
5.035619637648897,
5.89768770451074
... | [
[
6.965752377053302,
0,
4.021679010000001
],
[
2.3219174590177656,
6.567374322507603,
4.02167901
],
[
0,
0,
8.043358019999998
]
] | [
55,
55,
19,
65,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.519057 | 5.2262 | 0 | 225 | 225 | [
"Cl",
"Cs",
"K",
"Tb"
] |
mp-1181398 | mp-1181398 | FeF3 | # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23321600
_cell_length_b 5.23321600
_cell_length_c 6.98452400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF3
_chemical_formula_sum 'Fe3 F9'
_cell_volume 165.65508315
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.66666700 0.33333300 0.33985800 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.33333300 0.66666700 0.66014200 1
F F3 1 0.91430300 0.66962200 0.17394700 1
F F4 1 0.24468000 0.33037800 0.82605300 1
F F5 1 0.33037800 0.24468000 0.17394700 1
F F6 1 0.60958600 0.60958600 0.50000000 1
F F7 1 0.08569700 0.75532000 0.82605300 1
F F8 1 0.39041400 0.00000000 0.50000000 1
F F9 1 0.75532000 0.08569700 0.17394700 1
F F10 1 0.00000000 0.39041400 0.50000000 1
F F11 1 0.66962200 0.91430300 0.82605300 1
| # generated using pymatgen
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23321600
_cell_length_b 5.23321600
_cell_length_c 6.98452400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF3
_chemical_formula_sum 'Fe3 F9'
_cell_volume 165.65508313
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.66666667 0.33333333 0.33985800 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.33333333 0.66666667 0.66014200 1.0
F F3 1 0.91430300 0.66962200 0.17394700 1.0
F F4 1 0.24468100 0.33037800 0.82605300 1.0
F F5 1 0.33037800 0.24468100 0.17394700 1.0
F F6 1 0.60958600 0.60958600 0.50000000 1.0
F F7 1 0.08569700 0.75531900 0.82605300 1.0
F F8 1 0.39041400 0.00000000 0.50000000 1.0
F F9 1 0.75531900 0.08569700 0.17394700 1.0
F F10 1 0.00000000 0.39041400 0.50000000 1.0
F F11 1 0.66962200 0.91430300 0.82605300 1.0
| [
[
1.0239157672808914e-16,
3.0213986664796844,
4.610777642408001
],
[
0,
0,
0
],
[
2.616607999604501,
1.510699333239842,
2.373746357592002
],
[
-1.5279028261690581,
3.423179729050153,
5.769587003772001
],
[
3.728514636172436,
0.3883917343799639,... | [
[
5.233215999209001,
0,
1.4824494401656168e-15
],
[
-2.6166079996045006,
4.532097999719526,
3.204420611823357e-16
],
[
0,
0,
6.984524
]
] | [
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.600623 | 3.073 | 0.038019 | 150 | 150 | [
"F",
"Fe"
] |
mp-7293 | mp-7293 | HgPSe3 | # generated using pymatgen
data_HgPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72067980
_cell_length_b 6.72067980
_cell_length_c 15.19005263
_cell_angle_alpha 86.06077872
_cell_angle_beta 86.06077872
_cell_angle_gamma 120.20217304
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPSe3
_chemical_formula_sum 'Hg4 P4 Se12'
_cell_volume 587.30518972
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.42317900 0.22785400 0.43732300 1
Hg Hg1 1 0.77214600 0.57682100 0.06267700 1
Hg Hg2 1 0.57682100 0.77214600 0.56267700 1
Hg Hg3 1 0.22785400 0.42317900 0.93732300 1
P P4 1 0.47496800 0.93859300 0.07580300 1
P P5 1 0.06140700 0.52503200 0.42419700 1
P P6 1 0.52503200 0.06140700 0.92419700 1
P P7 1 0.93859300 0.47496800 0.57580300 1
Se Se8 1 0.57316000 0.17878200 0.60153700 1
Se Se9 1 0.82121800 0.42684000 0.89846300 1
Se Se10 1 0.42684000 0.82121800 0.39846300 1
Se Se11 1 0.17878200 0.57316000 0.10153700 1
Se Se12 1 0.95956100 0.79957300 0.61133300 1
Se Se13 1 0.20042700 0.04043900 0.88866700 1
Se Se14 1 0.04043900 0.20042700 0.38866700 1
Se Se15 1 0.79957300 0.95956100 0.11133300 1
Se Se16 1 0.59708700 0.82790700 0.85294600 1
Se Se17 1 0.17209300 0.40291300 0.64705400 1
Se Se18 1 0.40291300 0.17209300 0.14705400 1
Se Se19 1 0.82790700 0.59708700 0.35294600 1
| # generated using pymatgen
data_HgPSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70013200
_cell_length_b 11.65239800
_cell_length_c 15.19005263
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.92159274
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPSe3
_chemical_formula_sum 'Hg8 P8 Se24'
_cell_volume 1174.61037861
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.32551650 0.90233750 0.56267700 1.0
Hg Hg1 1 0.67448350 0.90233750 0.93732300 1.0
Hg Hg2 1 0.17448350 0.59766250 0.43732300 1.0
Hg Hg3 1 0.82551650 0.59766250 0.06267700 1.0
Hg Hg4 1 0.82551650 0.40233750 0.56267700 1.0
Hg Hg5 1 0.17448350 0.40233750 0.93732300 1.0
Hg Hg6 1 0.67448350 0.09766250 0.43732300 1.0
Hg Hg7 1 0.32551650 0.09766250 0.06267700 1.0
P P8 1 0.20678050 0.73181250 0.92419700 1.0
P P9 1 0.79321950 0.73181250 0.57580300 1.0
P P10 1 0.29321950 0.76818750 0.07580300 1.0
P P11 1 0.70678050 0.76818750 0.42419700 1.0
P P12 1 0.70678050 0.23181250 0.92419700 1.0
P P13 1 0.29321950 0.23181250 0.57580300 1.0
P P14 1 0.79321950 0.26818750 0.07580300 1.0
P P15 1 0.20678050 0.26818750 0.42419700 1.0
Se Se16 1 0.37597100 0.80281100 0.39846300 1.0
Se Se17 1 0.62402900 0.80281100 0.10153700 1.0
Se Se18 1 0.12402900 0.69718900 0.60153700 1.0
Se Se19 1 0.87597100 0.69718900 0.89846300 1.0
Se Se20 1 0.87956700 0.92000600 0.38866700 1.0
Se Se21 1 0.12043300 0.92000600 0.11133300 1.0
Se Se22 1 0.62043300 0.57999400 0.61133300 1.0
Se Se23 1 0.37956700 0.57999400 0.88866700 1.0
Se Se24 1 0.21249700 0.61541000 0.14705400 1.0
Se Se25 1 0.78750300 0.61541000 0.35294600 1.0
Se Se26 1 0.28750300 0.88459000 0.85294600 1.0
Se Se27 1 0.71249700 0.88459000 0.64705400 1.0
Se Se28 1 0.87597100 0.30281100 0.39846300 1.0
Se Se29 1 0.12402900 0.30281100 0.10153700 1.0
Se Se30 1 0.62402900 0.19718900 0.60153700 1.0
Se Se31 1 0.37597100 0.19718900 0.89846300 1.0
Se Se32 1 0.37956700 0.42000600 0.38866700 1.0
Se Se33 1 0.62043300 0.42000600 0.11133300 1.0
Se Se34 1 0.12043300 0.07999400 0.61133300 1.0
Se Se35 1 0.87956700 0.07999400 0.88866700 1.0
Se Se36 1 0.71249700 0.11541000 0.14705400 1.0
Se Se37 1 0.28750300 0.11541000 0.35294600 1.0
Se Se38 1 0.78750300 0.38459000 0.85294600 1.0
Se Se39 1 0.21249700 0.38459000 0.64705400 1.0
| [
[
7.794103439372508,
4.688196679346092,
9.631608503583521
],
[
5.478289811571431,
4.688196679346092,
15.000265666539713
],
[
2.1601914988354465,
1.138002319437382,
6.943540545258903
],
[
4.476005126636523,
1.1380023194373818,
1.5748833823027117
],
[
... | [
[
6.636196625471969,
0,
0.9233976125616145
],
[
3.3180983127359847,
5.8261989987834735,
0.46169880628080945
],
[
0,
0,
15.19005263
]
] | [
80,
80,
80,
80,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.403958 | 1.2149 | 0 | 15 | 15 | [
"Hg",
"P",
"Se"
] |
mp-567456 | mp-567456 | CaGe2 | # generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75019896
_cell_length_b 5.75019896
_cell_length_c 5.75019948
_cell_angle_alpha 40.82662612
_cell_angle_beta 40.82662612
_cell_angle_gamma 40.82662889
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2
_chemical_formula_sum 'Ca1 Ge2'
_cell_volume 73.33910048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.79795200 0.79795200 0.79795200 1
Ge Ge2 1 0.20204800 0.20204800 0.20204800 1
| # generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01122196
_cell_length_b 4.01122196
_cell_length_c 15.78966137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaGe2
_chemical_formula_sum 'Ca3 Ge6'
_cell_volume 220.01730281
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Ge Ge3 1 0.66666667 0.33333333 0.13128533 1.0
Ge Ge4 1 0.00000000 0.00000000 0.20204800 1.0
Ge Ge5 1 0.33333333 0.66666667 0.46461867 1.0
Ge Ge6 1 0.66666667 0.33333333 0.53538133 1.0
Ge Ge7 1 0.00000000 0.00000000 0.79795200 1.0
Ge Ge8 1 0.33333333 0.66666667 0.86871467 1.0
| [
[
0,
0,
0
],
[
4.291897101673072,
2.707198090269758,
5.718236443820071
],
[
1.0867435956032956,
0.6854847907428316,
2.830110706985881
]
] | [
[
3.759320910020213,
0,
1.3990738354029755
],
[
1.6193197872561547,
3.3926828810125893,
1.3990738354029755
],
[
0,
0,
5.75019948
]
] | [
20,
32,
32
] | [
1,
1,
1
] | -0.475702 | 0 | 0.003415 | 166 | 166 | [
"Ca",
"Ge"
] |
mp-11806 | mp-11806 | LiMgSnPt | # generated using pymatgen
data_LiMgSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59517019
_cell_length_b 4.59517019
_cell_length_c 4.59517019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgSnPt
_chemical_formula_sum 'Li1 Mg1 Sn1 Pt1'
_cell_volume 68.61037672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_LiMgSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49855200
_cell_length_b 6.49855200
_cell_length_c 6.49855200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgSnPt
_chemical_formula_sum 'Li4 Mg4 Sn4 Pt4'
_cell_volume 274.44150740
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.25000000 0.75000000 0.75000000 1.0
Li Li3 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt12 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
1.3265113730843219,
0.9379851872290029,
2.297585094999999
],
[
2.653022746168644,
1.8759703744580045,
4.595170189999998
],
[
0,
0,
0
],
[
3.979534119252966,
2.8139555616870076,
6.892755285
]
] | [
[
3.979534119252966,
0,
2.2975850949999996
],
[
1.3265113730843212,
3.75194074891601,
2.2975850949999996
],
[
0,
0,
4.59517019
]
] | [
3,
12,
50,
78
] | [
1,
1,
1
] | -0.666007 | 0 | 0 | 216 | 216 | [
"Li",
"Mg",
"Sn",
"Pt"
] |
mp-1069533 | mp-1069533 | Hf2SN2 | # generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34501901
_cell_length_b 6.34501901
_cell_length_c 6.34501901
_cell_angle_alpha 147.87617353
_cell_angle_beta 141.78793596
_cell_angle_gamma 50.75575584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf2 S1 N2'
_cell_volume 83.60413745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.82567100 0.32567100 0.50000000 1
Hf Hf1 1 0.17432900 0.67432900 0.50000000 1
S S2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.72058800 0.72058800 0.00000000 1
N N4 1 0.27941200 0.27941200 0.00000000 1
| # generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51102800
_cell_length_b 4.15367000
_cell_length_c 11.46545999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2SN2
_chemical_formula_sum 'Hf4 S2 N4'
_cell_volume 167.20827465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.00000000 0.17432900 1.0
Hf Hf1 1 0.00000000 0.50000000 0.32567100 1.0
Hf Hf2 1 0.00000000 0.50000000 0.67432900 1.0
Hf Hf3 1 0.50000000 0.00000000 0.82567100 1.0
S S4 1 0.00000000 0.00000000 0.00000000 1.0
S S5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.00000000 0.27941200 1.0
N N7 1 0.50000000 0.50000000 0.22058800 1.0
N N8 1 0.50000000 0.50000000 0.77941200 1.0
N N9 1 0.00000000 0.00000000 0.72058800 1.0
| [
[
2.206925727547582,
0.6808060303911312,
1.3201748435949257
],
[
0.7756028826746616,
3.2244881569852146,
2.693858867836968
],
[
0,
0,
0
],
[
0.8333542840394177,
1.0911860594832,
2.8944436390007278
],
[
2.1491743261828264,
2.8141081278931463,
... | [
[
3.373968994912298,
0,
-0.9714169165591486
],
[
-0.3914403846900538,
3.9052941873763456,
-1.3595683820089572
],
[
0,
0,
6.34501901
]
] | [
72,
72,
16,
7,
7
] | [
1,
1,
1
] | -1.975276 | 2.0914 | 0.020992 | 71 | 71 | [
"Hf",
"N",
"S"
] |
mp-1029189 | mp-1029189 | Te6MoW3S2 | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45510997
_cell_length_b 3.45510997
_cell_length_c 39.44108500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999945
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 407.75870150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333300 0.66666700 0.32865400 1
Te Te1 1 0.33333300 0.66666700 0.70479400 1
Te Te2 1 0.66666700 0.33333300 0.42247500 1
Te Te3 1 0.66666700 0.33333300 0.51680900 1
Te Te4 1 0.33333300 0.66666700 0.23476600 1
Te Te5 1 0.33333300 0.66666700 0.61043300 1
Mo Mo6 1 0.66666700 0.33333300 0.28169900 1
W W7 1 0.33333300 0.66666700 0.09393700 1
W W8 1 0.33333300 0.66666700 0.46965400 1
W W9 1 0.66666700 0.33333300 0.65763200 1
S S10 1 0.66666700 0.33333300 0.05619900 1
S S11 1 0.66666700 0.33333300 0.13169500 1
| # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45510997
_cell_length_b 3.45510997
_cell_length_c 39.44108500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 407.75869889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.33333333 0.66666667 0.32865400 1.0
Te Te1 1 0.33333333 0.66666667 0.70479400 1.0
Te Te2 1 0.66666667 0.33333333 0.42247500 1.0
Te Te3 1 0.66666667 0.33333333 0.51680900 1.0
Te Te4 1 0.33333333 0.66666667 0.23476600 1.0
Te Te5 1 0.33333333 0.66666667 0.61043300 1.0
Mo Mo6 1 0.66666667 0.33333333 0.28169900 1.0
W W7 1 0.33333333 0.66666667 0.09393700 1.0
W W8 1 0.33333333 0.66666667 0.46965400 1.0
W W9 1 0.66666667 0.33333333 0.65763200 1.0
S S10 1 0.66666667 0.33333333 0.05619900 1.0
S S11 1 0.66666667 0.33333333 0.13169500 1.0
| [
[
1.7275549993615915,
0.9974043328657405,
26.47861465041
],
[
1.7275549993615915,
0.9974043328657405,
11.64324493851
],
[
3.9023932238523733e-16,
1.9948086657314814,
22.778212614625005
],
[
3.9023932238523733e-16,
1.9948086657314814,
19.057577302235003
]... | [
[
3.4551099987231826,
0,
9.787530046709326e-16
],
[
-1.7275549993615908,
2.9922129985972217,
2.115644682731304e-16
],
[
0,
0,
39.441085
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.544881 | 0.291 | 0.076392 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1226467 | mp-1226467 | CeZr2O6 | # generated using pymatgen
data_CeZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72916557
_cell_length_b 3.72916557
_cell_length_c 9.02041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999246
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZr2O6
_chemical_formula_sum 'Ce1 Zr2 O6'
_cell_volume 108.63772453
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.65922700 1
Zr Zr2 1 0.66666700 0.33333300 0.34077300 1
O O3 1 0.00000000 0.00000000 0.26446800 1
O O4 1 0.33333300 0.66666700 0.90568000 1
O O5 1 0.66666700 0.33333300 0.58172700 1
O O6 1 0.66666700 0.33333300 0.09432000 1
O O7 1 0.00000000 0.00000000 0.73553200 1
O O8 1 0.33333300 0.66666700 0.41827300 1
| # generated using pymatgen
data_CeZr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72916557
_cell_length_b 3.72916557
_cell_length_c 9.02041800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZr2O6
_chemical_formula_sum 'Ce1 Zr2 O6'
_cell_volume 108.63771599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.65922700 1.0
Zr Zr2 1 0.66666667 0.33333333 0.34077300 1.0
O O3 1 0.00000000 0.00000000 0.26446800 1.0
O O4 1 0.33333333 0.66666667 0.90568000 1.0
O O5 1 0.66666667 0.33333333 0.58172700 1.0
O O6 1 0.66666667 0.33333333 0.09432000 1.0
O O7 1 0.00000000 0.00000000 0.73553200 1.0
O O8 1 0.33333333 0.66666667 0.41827300 1.0
| [
[
0,
0,
0
],
[
1.8645829975010146,
1.0765173319502495,
3.0739149031140003
],
[
1.0022871606673094e-17,
2.1530346639004994,
5.946503096886
],
[
0,
0,
6.6348060923759995
],
[
1.8645829975010146,
1.0765173319502495,
0.8508058257600014
],
[... | [
[
3.7291659950020284,
0,
1.056386750023506e-15
],
[
-1.8645829975010142,
3.229551995850749,
2.283455339395507e-16
],
[
0,
0,
9.020418
]
] | [
58,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.783483 | 1.9108 | 0.068416 | 164 | 164 | [
"Ce",
"O",
"Zr"
] |
mp-1113361 | mp-1113361 | Cs2EuCuCl6 | # generated using pymatgen
data_Cs2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50042200
_cell_length_b 7.50042201
_cell_length_c 7.50042197
_cell_angle_alpha 60.00000241
_cell_angle_beta 59.99999987
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2EuCuCl6
_chemical_formula_sum 'Cs2 Eu1 Cu1 Cl6'
_cell_volume 298.36103537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.26155100 0.73844900 0.26155100 1
Cl Cl5 1 0.73844900 0.73844900 0.26155100 1
Cl Cl6 1 0.73844900 0.26155100 0.73844900 1
Cl Cl7 1 0.73844900 0.26155100 0.26155100 1
Cl Cl8 1 0.26155100 0.73844900 0.73844900 1
Cl Cl9 1 0.26155100 0.26155100 0.73844900 1
| # generated using pymatgen
data_Cs2EuCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60719857
_cell_length_b 10.60719857
_cell_length_c 10.60719857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2EuCuCl6
_chemical_formula_sum 'Cs8 Eu4 Cu4 Cl24'
_cell_volume 1193.44414160
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.50000000 0.76155100 1.0
Cl Cl17 1 0.23844900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.50000000 0.23844900 1.0
Cl Cl19 1 0.00000000 0.26155100 0.00000000 1.0
Cl Cl20 1 0.00000000 0.73844900 0.00000000 1.0
Cl Cl21 1 0.26155100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.00000000 0.26155100 1.0
Cl Cl23 1 0.23844900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.00000000 0.73844900 1.0
Cl Cl25 1 0.00000000 0.76155100 0.50000000 1.0
Cl Cl26 1 0.00000000 0.23844900 0.50000000 1.0
Cl Cl27 1 0.26155100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.50000000 0.26155100 1.0
Cl Cl29 1 0.73844900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.50000000 0.73844900 1.0
Cl Cl31 1 0.50000000 0.26155100 0.50000000 1.0
Cl Cl32 1 0.50000000 0.73844900 0.50000000 1.0
Cl Cl33 1 0.76155100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.00000000 0.76155100 1.0
Cl Cl35 1 0.73844900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.00000000 0.23844900 1.0
Cl Cl37 1 0.50000000 0.76155100 0.00000000 1.0
Cl Cl38 1 0.50000000 0.23844900 0.00000000 1.0
Cl Cl39 1 0.76155100 0.50000000 0.00000000 1.0
| [
[
6.49555612055119,
4.593051749311328,
11.250633239819239
],
[
2.1651853735170636,
1.5310172497704433,
3.750211079939745
],
[
0,
0,
0
],
[
4.330370747034127,
3.062034499540886,
7.500422159879492
],
[
3.297798232911033,
4.522312628302934,
9.... | [
[
6.495555994452011,
0,
3.7502110142005334
],
[
2.1651854996162423,
6.1240689990817705,
3.750211297157386
],
[
0,
0,
7.500422008401065
]
] | [
55,
55,
63,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.068215 | 0 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Cu",
"Eu"
] |
mp-864606 | mp-864606 | AcCuO3 | # generated using pymatgen
data_AcCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94434300
_cell_length_b 3.94434300
_cell_length_c 3.94434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCuO3
_chemical_formula_sum 'Ac1 Cu1 O3'
_cell_volume 61.36546401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.50000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.50000000 0.50000000 1
| # generated using pymatgen
data_AcCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94434300
_cell_length_b 3.94434300
_cell_length_c 3.94434300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCuO3
_chemical_formula_sum 'Ac1 Cu1 O3'
_cell_volume 61.36546401
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
| [
[
0,
0,
0
],
[
1.9721714999999997,
1.9721715,
1.9721715000000002
],
[
1.9721714999999997,
1.9721715,
2.4152135148446344e-16
],
[
1.9721715,
0,
1.9721715000000002
],
[
-1.2076067574223172e-16,
1.9721715,
1.9721715000000002
]
] | [
[
3.944343,
0,
2.4152135148446344e-16
],
[
-2.4152135148446344e-16,
3.944343,
2.4152135148446344e-16
],
[
0,
0,
3.944343
]
] | [
89,
29,
8,
8,
8
] | [
1,
1,
1
] | -2.422892 | 0 | 0 | 221 | 221 | [
"Ac",
"Cu",
"O"
] |
mp-1223833 | mp-1223833 | K(WO3)3 | # generated using pymatgen
data_K(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52043633
_cell_length_b 7.52043633
_cell_length_c 3.88328500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000287
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(WO3)3
_chemical_formula_sum 'K1 W3 O9'
_cell_volume 190.20238634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.90014700 1
W W1 1 0.50000000 0.00000000 0.49924900 1
W W2 1 0.00000000 0.50000000 0.49924900 1
W W3 1 0.50000000 0.50000000 0.49924900 1
O O4 1 0.78988000 0.21012000 0.50041900 1
O O5 1 0.21012000 0.78988000 0.50041900 1
O O6 1 0.57975900 0.78988000 0.50041900 1
O O7 1 0.42024100 0.21012000 0.50041900 1
O O8 1 0.78988000 0.57975900 0.50041900 1
O O9 1 0.21012000 0.42024100 0.50041900 1
O O10 1 0.50000000 0.00000000 0.99986300 1
O O11 1 0.00000000 0.50000000 0.99986300 1
O O12 1 0.50000000 0.50000000 0.99986300 1
| # generated using pymatgen
data_K(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52043633
_cell_length_b 7.52043633
_cell_length_c 3.88328500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(WO3)3
_chemical_formula_sum 'K1 W3 O9'
_cell_volume 190.20239204
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.90014700 1.0
W W1 1 0.50000000 0.00000000 0.49924900 1.0
W W2 1 0.00000000 0.50000000 0.49924900 1.0
W W3 1 0.50000000 0.50000000 0.49924900 1.0
O O4 1 0.78988000 0.21012000 0.50041900 1.0
O O5 1 0.21012000 0.78988000 0.50041900 1.0
O O6 1 0.57976000 0.78988000 0.50041900 1.0
O O7 1 0.42024000 0.21012000 0.50041900 1.0
O O8 1 0.78988000 0.57976000 0.50041900 1.0
O O9 1 0.21012000 0.42024000 0.50041900 1.0
O O10 1 0.50000000 0.00000000 0.99986300 1.0
O O11 1 0.00000000 0.50000000 0.99986300 1.0
O O12 1 0.50000000 0.50000000 0.99986300 1.0
| [
[
0.38775765710499943,
0,
2.3743308680925725e-17
],
[
1.944558847035001,
3.2564443604852533,
1.8801092456183925
],
[
1.9445588470349997,
1.2576383830251658e-16,
3.7602181649999995
],
[
1.944558847035001,
3.2564443604852533,
5.640327410618392
],
[
1... | [
[
3.883285,
0,
2.3778262727134646e-16
],
[
2.4935041896702057e-15,
6.512888720970507,
-3.7602178387632152
],
[
0,
0,
7.52043633
]
] | [
19,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.226519 | 0 | 0.010778 | 183 | 183 | [
"K",
"O",
"W"
] |
mp-30606 | mp-30606 | DyInPd2 | # generated using pymatgen
data_DyInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81192953
_cell_length_b 4.81192953
_cell_length_c 4.81192953
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPd2
_chemical_formula_sum 'Dy1 In1 Pd2'
_cell_volume 78.78486176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
| # generated using pymatgen
data_DyInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80509600
_cell_length_b 6.80509600
_cell_length_c 6.80509600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPd2
_chemical_formula_sum 'Dy4 In4 Pd8'
_cell_volume 315.13944737
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
| [
[
2.7781688094670103,
1.9644620044550782,
4.81192953
],
[
0,
0,
0
],
[
1.3890844047335063,
0.9822310022275385,
2.4059647650000007
],
[
4.167253214200515,
2.9466930066826187,
7.217894295
]
] | [
[
4.167253214200514,
0,
2.4059647650000002
],
[
1.3890844047335058,
3.928924008910159,
2.4059647650000002
],
[
0,
0,
4.81192953
]
] | [
66,
49,
46,
46
] | [
1,
1,
1
] | -0.822659 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Pd"
] |
mp-1519899 | mp-1519899 | SrEuFeSbO6 | # generated using pymatgen
data_SrEuFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68014077
_cell_length_b 5.68014077
_cell_length_c 5.68014077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuFeSbO6
_chemical_formula_sum 'Sr1 Eu1 Fe1 Sb1 O6'
_cell_volume 129.58725784
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 -0.00000000 0.00000000 -0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74863637 0.25136363 0.25136363 1
O O5 1 0.25136363 0.74863637 0.74863637 1
O O6 1 0.74863637 0.25136363 0.74863637 1
O O7 1 0.25136363 0.74863637 0.25136363 1
O O8 1 0.74863637 0.74863637 0.25136363 1
O O9 1 0.25136363 0.25136363 0.74863637 1
| # generated using pymatgen
data_SrEuFeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03293211
_cell_length_b 8.03293211
_cell_length_c 8.03293211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuFeSbO6
_chemical_formula_sum 'Sr4 Eu4 Fe4 Sb4 O24'
_cell_volume 518.34903001
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25136363 1.0
O O17 1 0.00000000 0.00000000 0.74863637 1.0
O O18 1 0.00000000 0.75136363 0.50000000 1.0
O O19 1 0.00000000 0.24863637 0.50000000 1.0
O O20 1 0.74863637 0.00000000 0.00000000 1.0
O O21 1 0.75136363 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75136363 1.0
O O23 1 0.00000000 0.50000000 0.24863637 1.0
O O24 1 0.00000000 0.25136363 0.00000000 1.0
O O25 1 0.00000000 0.74863637 0.00000000 1.0
O O26 1 0.74863637 0.50000000 0.50000000 1.0
O O27 1 0.75136363 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75136363 1.0
O O29 1 0.50000000 0.00000000 0.24863637 1.0
O O30 1 0.50000000 0.75136363 0.00000000 1.0
O O31 1 0.50000000 0.24863637 0.00000000 1.0
O O32 1 0.24863637 0.00000000 0.50000000 1.0
O O33 1 0.25136363 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25136363 1.0
O O35 1 0.50000000 0.50000000 0.74863637 1.0
O O36 1 0.50000000 0.25136363 0.50000000 1.0
O O37 1 0.50000000 0.74863637 0.50000000 1.0
O O38 1 0.24863637 0.50000000 0.00000000 1.0
O O39 1 0.25136363 0.50000000 0.50000000 1.0
| [
[
1.639715401297236,
1.159453879473294,
2.840070385000001
],
[
4.919146203891702,
3.478361638419885,
8.520211155
],
[
0,
0,
0
],
[
3.2794308025944683,
2.3189077589465894,
5.6801407699999995
],
[
2.464045032171194,
3.472037374045221,
4.26785... | [
[
4.919146203891703,
0,
2.8400703849999998
],
[
1.6397154012972328,
4.637815517893181,
2.840070385
],
[
0,
0,
5.6801407699999995
]
] | [
38,
63,
26,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.491618 | 0 | 0.022633 | 216 | 216 | [
"Eu",
"Fe",
"O",
"Sb",
"Sr"
] |
mp-1186359 | mp-1186359 | NdDyIn2 | # generated using pymatgen
data_NdDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41284584
_cell_length_b 5.41284584
_cell_length_c 5.41284584
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyIn2
_chemical_formula_sum 'Nd1 Dy1 In2'
_cell_volume 112.14036819
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
| # generated using pymatgen
data_NdDyIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65492000
_cell_length_b 7.65492000
_cell_length_c 7.65492000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdDyIn2
_chemical_formula_sum 'Nd4 Dy4 In8'
_cell_volume 448.56147240
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
| [
[
0,
0,
0
],
[
3.125108002805946,
2.2097850607244327,
5.41284584
],
[
4.687662004208919,
3.314677591086649,
8.11926876
],
[
1.5625540014029733,
1.1048925303622168,
2.7064229200000005
]
] | [
[
4.687662004208919,
0,
2.7064229200000005
],
[
1.562554001402973,
4.419570121448865,
2.7064229200000005
],
[
0,
0,
5.41284584
]
] | [
60,
66,
49,
49
] | [
1,
1,
1
] | -0.470785 | 0 | 0 | 225 | 225 | [
"Dy",
"In",
"Nd"
] |
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